(1S,3R)-3-amino-N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentane-1-carboxamide

• ChemBase ID: 595185
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n1(c(nc2c1nccc2)CNC(=O)[C@@H]1C[C@H](N)CC1)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC(=O)[C@H]2CC[C@H](C2)N)nc2c1nccc2)C
• InChI: InChI=1S/C18H27N5O/c1-12(2)7-9-23-16(22-15-4-3-8-20-17(15)23)11-21-18(24)13-5-6-14(19)10-13/h3-4,8,12-14H,5-7,9-11,19H2,1-2H3,(H,21,24)/t13-,14+/m0/s1
• InChIKey: UPHFSZCQSPUTJW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.1832193
• Log P: 1.4370025
• Molar Refractivity: 93.2555 cm^3
• Polarizability: 37.113243 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.835016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5876192

供应商提供(Chembridge)

• Log P: 1.24
• LOG S: -2.66
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2