7-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)-2,3-dimethyl-1H-indole

• ChemBase编号: 794332
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2c3[nH]c(c(c3ccc2)C)C)CC1)C1CCC1
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C26H29N5O/c1-16-17(2)28-23-20(16)8-4-9-21(23)26(32)30-14-11-19(12-15-30)31-24(18-6-3-7-18)29-22-10-5-13-27-25(22)31/h4-5,8-10,13,18-19,28H,3,6-7,11-12,14-15H2,1-2H3
• InChIKey: YIPQEDCXKZBTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)-2,3-dimethyl-1H-indole
• IUPAC传统名: 7-(4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)-2,3-dimethyl-1H-indole
• 别名: 2-cyclobutyl-3-{1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 16.085077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8992934
• LogD (pH = 7.4): 3.9000099
• Log P: 3.900019
• 摩尔折射率: 125.772 cm^3
• 极化性: 49.308823 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 3.46
• LOG S: -8.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3