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5-methanesulfonyl-2-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine
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ChemBase ID:
322488
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Molecular Formular:
C18H24N4O2S
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Molecular Mass:
360.47376
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Monoisotopic Mass:
360.16199703
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1c(nc(nc1)C)NCCN1CC(CC1)c1ccccc1)C
Canonical SMILES:
Cc1ncc(c(n1)NCCN1CCC(C1)c1ccccc1)S(=O)(=O)C
InChI:
InChI=1S/C18H24N4O2S/c1-14-20-12-17(25(2,23)24)18(21-14)19-9-11-22-10-8-16(13-22)15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3,(H,19,20,21)
InChIKey:
JAZRTYQCXSXKJH-UHFFFAOYSA-N
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Cite this record
CBID:322488 http://www.chembase.cn/molecule-322488.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-methanesulfonyl-2-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine
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IUPAC Traditional name
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5-methanesulfonyl-2-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine
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Synonyms
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2-methyl-5-(methylsulfonyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine
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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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15.342158
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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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0.20889932
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LogD (pH = 7.4)
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1.415183
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Log P
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1.5083286
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Molar Refractivity
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101.9843 cm3
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Polarizability
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38.79208 Å3
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Polar Surface Area
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75.19 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.4
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LOG S
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-2.93
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Polar Surface Area
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75.19 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent