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

• ChemBase编号: 681425
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N[C@@H]2CC[C@H](CC2)O)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C24H36N4O2/c1-17(2)16-28-21(27-20-6-5-13-25-23(20)28)14-24(11-3-4-12-24)15-22(30)26-18-7-9-19(29)10-8-18/h5-6,13,17-19,29H,3-4,7-12,14-16H2,1-2H3,(H,26,30)/t18-,19-
• InChIKey: SHFUDCVSGMURSB-WGSAOQKQSA-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-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC传统名: 2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• 别名: N-(trans-4-hydroxycyclohexyl)-2-{1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.153149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.111299
• LogD (pH = 7.4): 3.111529
• Log P: 3.1115322
• 摩尔折射率: 117.1662 cm^3
• 极化性: 46.527836 Å^3
• 极化表面积: 80.04 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: 2.92
• LOG S: -6.16
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7