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

• ChemBase编号: 458216
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@H]1N(C(=O)N)CCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@@H]1CCCN1C(=O)N
• InChI: InChI=1S/C19H23N5O3/c1-27-13-5-2-4-12(10-13)17-21-14-7-9-23(11-15(14)22-17)18(25)16-6-3-8-24(16)19(20)26/h2,4-5,10,16H,3,6-9,11H2,1H3,(H2,20,26)(H,21,22)/t16-/m0/s1
• InChIKey: XGIHHYNJXWIWQN-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11092145
• LogD (pH = 7.4): 0.10182337
• Log P: 0.10542698
• 摩尔折射率: 109.83 cm^3
• 极化性: 38.611534 Å^3
• 极化表面积: 104.55 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: -0.23
• LOG S: -3.01
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 3