2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 730380
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)NCc2ncccc2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)NCc1ccccn1)C
• InChI: InChI=1S/C24H31N5O/c1-18(2)17-29-21(28-20-9-7-13-26-23(20)29)14-24(10-4-5-11-24)15-22(30)27-16-19-8-3-6-12-25-19/h3,6-9,12-13,18H,4-5,10-11,14-17H2,1-2H3,(H,27,30)
• InChIKey: QIILRQUFCDUIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-{1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.473491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2690377
• LogD (pH = 7.4): 3.2870183
• Log P: 3.2872527
• 摩尔折射率: 116.416 cm^3
• 极化性: 46.128372 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.63
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8