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

• ChemBase编号: 833462
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N(C2CCNCC2)C)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N(C1CCNCC1)C)C
• InChI: InChI=1S/C24H37N5O/c1-18(2)17-29-21(27-20-7-6-12-26-23(20)29)15-24(10-4-5-11-24)16-22(30)28(3)19-8-13-25-14-9-19/h6-7,12,18-19,25H,4-5,8-11,13-17H2,1-3H3
• InChIKey: XOZYUCLWIDIRFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65398526
• LogD (pH = 7.4): 0.031130025
• Log P: 2.5664144
• 摩尔折射率: 119.5356 cm^3
• 极化性: 47.44197 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7