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1-(2-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
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ChemBase ID:
370094
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Molecular Formular:
C19H24N6O
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Molecular Mass:
352.43346
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Monoisotopic Mass:
352.20115942
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SMILES and InChIs
SMILES:
n1c(nccc1N1CC(CC1)O)N(CCc1nc2c([nH]1)cccc2C)C
Canonical SMILES:
OC1CCN(C1)c1ccnc(n1)N(CCc1nc2c([nH]1)cccc2C)C
InChI:
InChI=1S/C19H24N6O/c1-13-4-3-5-15-18(13)22-16(21-15)8-10-24(2)19-20-9-6-17(23-19)25-11-7-14(26)12-25/h3-6,9,14,26H,7-8,10-12H2,1-2H3,(H,21,22)
InChIKey:
LCAVQFSDZDSHGH-UHFFFAOYSA-N
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Cite this record
CBID:370094 http://www.chembase.cn/molecule-370094.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
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IUPAC Traditional name
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1-(2-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
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Synonyms
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1-(2-{methyl[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
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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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12.908866
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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0.6559233
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LogD (pH = 7.4)
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2.4730542
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Log P
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2.6314986
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Molar Refractivity
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103.2886 cm3
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Polarizability
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39.18723 Å3
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Polar Surface Area
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81.17 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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4
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H Donor
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2
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Log P
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2.47
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LOG S
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-3.88
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Polar Surface Area
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81.17 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