1-(3-hydroxyazetidin-1-yl)-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethan-1-one

• ChemBase编号: 431189
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CC(C2)O)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1CC(C1)O)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)12-25-18(23-17-6-5-9-22-20(17)25)10-21(7-3-4-8-21)11-19(27)24-13-16(26)14-24/h5-6,9,15-16,26H,3-4,7-8,10-14H2,1-2H3
• InChIKey: ZQFOUFCFPOTSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyazetidin-1-yl)-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethan-1-one
• IUPAC传统名: 1-(3-hydroxyazetidin-1-yl)-2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethanone
• 别名: 1-({1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}acetyl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.755848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1205635
• LogD (pH = 7.4): 2.1207933
• Log P: 2.1207962
• 摩尔折射率: 103.3727 cm^3
• 极化性: 41.00317 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.42
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6