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

• ChemBase编号: 730127
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CCCNCC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1CCNCCC1)C
• InChI: InChI=1S/C23H35N5O/c1-18(2)17-28-20(26-19-7-5-11-25-22(19)28)15-23(8-3-4-9-23)16-21(29)27-13-6-10-24-12-14-27/h5,7,11,18,24H,3-4,6,8-10,12-17H2,1-2H3
• InChIKey: HVZGDRPQCDFSML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43273744
• LogD (pH = 7.4): 1.2001919
• Log P: 2.4466875
• 摩尔折射率: 115.0 cm^3
• 极化性: 45.598347 Å^3
• 极化表面积: 63.05 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: 3.23
• LOG S: -5.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6