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2-{[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]methyl}phenol
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ChemBase ID:
320767
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Molecular Formular:
C24H33N5O2S
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Molecular Mass:
455.61612
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Monoisotopic Mass:
455.23549632
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(O)cccc1
Canonical SMILES:
CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1O)Sc1nc(C)cc(n1)C
InChI:
InChI=1S/C24H33N5O2S/c1-17-13-18(2)26-24(25-17)32-20-14-21(23(31)28-10-6-9-27(3)11-12-28)29(16-20)15-19-7-4-5-8-22(19)30/h4-5,7-8,13,20-21,30H,6,9-12,14-16H2,1-3H3/t20-,21+/m1/s1
InChIKey:
FNCHSYAWOLRCHC-RTWAWAEBSA-N
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Cite this record
CBID:320767 http://www.chembase.cn/molecule-320767.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]methyl}phenol
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IUPAC Traditional name
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2-{[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]methyl}phenol
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Synonyms
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2-({(2S,4R)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-pyrrolidinyl}methyl)phenol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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8.920809
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-2.5130355
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LogD (pH = 7.4)
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0.8120202
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Log P
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1.4181806
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Molar Refractivity
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130.3258 cm3
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Polarizability
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50.242966 Å3
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Polar Surface Area
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72.8 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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2.63
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LOG S
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-2.92
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Polar Surface Area
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72.8 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent