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

• ChemBase编号: 748537
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c1(nc2c(n1C)cccc2)C(=O)N1CCC(n2c(nc3c2nccc3)C2CCC2)CC1
• Canonical SMILES: O=C(c1nc2c(n1C)cccc2)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C24H26N6O/c1-28-20-10-3-2-8-18(20)26-23(28)24(31)29-14-11-17(12-15-29)30-21(16-6-4-7-16)27-19-9-5-13-25-22(19)30/h2-3,5,8-10,13,16-17H,4,6-7,11-12,14-15H2,1H3
• InChIKey: HUBRYKATQIGSHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9748979
• LogD (pH = 7.4): 2.9757426
• Log P: 2.9757533
• 摩尔折射率: 117.779 cm^3
• 极化性: 46.649998 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -6.36
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3