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

• ChemBase编号: 478852
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N[C@@H]2CC[C@H](N)CC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C24H37N5O/c1-17(2)16-29-21(28-20-6-5-13-26-23(20)29)14-24(11-3-4-12-24)15-22(30)27-19-9-7-18(25)8-10-19/h5-6,13,17-19H,3-4,7-12,14-16,25H2,1-2H3,(H,27,30)/t18-,19+
• InChIKey: ZAMLIZOZKVBNBZ-KDURUIRLSA-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-[(1s,4s)-4-aminocyclohexyl]acetamide
• IUPAC传统名: 2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• 别名: N-(cis-4-aminocyclohexyl)-2-{1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.916056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.018373514
• LogD (pH = 7.4): 0.43512547
• Log P: 3.0046504
• 摩尔折射率: 118.8237 cm^3
• 极化性: 47.44197 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -6.15
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7