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

• ChemBase编号: 571991
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@H]1C[C@@H](N)CCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@@H]1CCC[C@@H](C1)N
• InChI: InChI=1S/C20H26N4O2/c1-26-16-7-3-4-13(11-16)19-22-17-8-9-24(12-18(17)23-19)20(25)14-5-2-6-15(21)10-14/h3-4,7,11,14-15H,2,5-6,8-10,12,21H2,1H3,(H,22,23)/t14-,15+/m1/s1
• InChIKey: TVPQPINETVGONC-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.694416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.918152
• LogD (pH = 7.4): -1.3015466
• Log P: 1.182829
• 摩尔折射率: 110.696 cm^3
• 极化性: 39.6132 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 3