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

• ChemBase编号: 731783
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CC(=O)NCC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C22H31N5O2/c1-16(2)14-27-18(25-17-6-5-9-24-21(17)27)12-22(7-3-4-8-22)13-20(29)26-11-10-23-19(28)15-26/h5-6,9,16H,3-4,7-8,10-15H2,1-2H3,(H,23,28)
• InChIKey: KMVNXWXUAPQPSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.6456153
• LogD (pH = 7.4): 1.6458449
• Log P: 1.645848
• 摩尔折射率: 110.2137 cm^3
• 极化性: 43.437077 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
• Acid pKa: 14.180162
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.22
• LOG S: -4.21
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1