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

• ChemBase编号: 514923
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CCC(=O)NCC2)CCCC1)CC(C)C
• Canonical SMILES: O=C1NCCN(CC1)C(=O)CC1(CCCC1)Cc1nc2c(n1CC(C)C)nccc2
• InChI: InChI=1S/C23H33N5O2/c1-17(2)16-28-19(26-18-6-5-10-25-22(18)28)14-23(8-3-4-9-23)15-21(30)27-12-7-20(29)24-11-13-27/h5-6,10,17H,3-4,7-9,11-16H2,1-2H3,(H,24,29)
• InChIKey: SZBNOTFZGCHXIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8826277
• LogD (pH = 7.4): 1.8828578
• Log P: 1.8828608
• 摩尔折射率: 114.9131 cm^3
• 极化性: 45.27719 Å^3
• 极化表面积: 80.12 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: 1.58
• LOG S: -4.73
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6