(3S,5S)-5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpyrrolidin-3-amine

• ChemBase编号: 822466
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)[C@H]1N(C[C@H](C1)N)C)C2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H22ClN5O/c1-23-9-13(20)8-16(23)18(25)24-7-6-14-15(10-24)22-17(21-14)11-2-4-12(19)5-3-11/h2-5,13,16H,6-10,20H2,1H3,(H,21,22)/t13-,16-/m0/s1
• InChIKey: WYONYAPYBMPBIW-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-{[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-1-methylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 11.738753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6707575
• LogD (pH = 7.4): -1.2308558
• Log P: 0.71921474
• 摩尔折射率: 108.1991 cm^3
• 极化性: 38.645782 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.61
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 2