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

• ChemBase编号: 518422
• 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)c2cc3c(c([nH]c3cc2)C)C)CC1)C1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C26H29N5O/c1-16-17(2)28-22-9-8-19(15-21(16)22)26(32)30-13-10-20(11-14-30)31-24(18-5-3-6-18)29-23-7-4-12-27-25(23)31/h4,7-9,12,15,18,20,28H,3,5-6,10-11,13-14H2,1-2H3
• InChIKey: UTXBXADNROPQMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.126663
• 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: 49.30457 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: -7.93
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3