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

• ChemBase编号: 593904
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)NC2CC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)NC1CC1)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)14-25-18(24-17-6-5-11-22-20(17)25)12-21(9-3-4-10-21)13-19(26)23-16-7-8-16/h5-6,11,15-16H,3-4,7-10,12-14H2,1-2H3,(H,23,26)
• InChIKey: NWBZMUCATMAOCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.832527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.164312
• LogD (pH = 7.4): 3.1645417
• Log P: 3.1645446
• 摩尔折射率: 101.6937 cm^3
• 极化性: 40.38592 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.79
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7