4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]butanamide

• ChemBase编号: 396241
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N[C@@H]1CC[C@H](CC1)O)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N[C@@H]2CC[C@H](CC2)O)nc2c1nccc2)C
• InChI: InChI=1S/C20H30N4O3/c1-14(13-27-2)24-18(23-17-5-4-12-21-20(17)24)6-3-7-19(26)22-15-8-10-16(25)11-9-15/h4-5,12,14-16,25H,3,6-11,13H2,1-2H3,(H,22,26)/t14?,15-,16-
• InChIKey: KOEVVNDZBVNFDE-KURUOMIPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]butanamide
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]butanamide
• 别名: N-(trans-4-hydroxycyclohexyl)-4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.081163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2241374
• LogD (pH = 7.4): 1.2243481
• Log P: 1.2243508
• 摩尔折射率: 102.4608 cm^3
• 极化性: 40.589832 Å^3
• 极化表面积: 89.27 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -3.32
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8