1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 638712
• 分子式: C25H38N6O
• 平均质量: 438.60882
• 单一同位素质量: 438.31070987
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(CC1)N(C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(C1CCN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C25H38N6O/c1-27(2)21-11-13-28(18-21)19-22-24(26-23-10-6-7-12-31(22)23)25(32)30-16-14-29(15-17-30)20-8-4-3-5-9-20/h6-7,10,12,20-21H,3-5,8-9,11,13-19H2,1-2H3
• InChIKey: KECBJOZVPRFTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8813825
• LogD (pH = 7.4): -0.7873295
• Log P: 1.9180266
• 摩尔折射率: 130.5064 cm^3
• 极化性: 49.826218 Å^3
• 极化表面积: 47.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -1.28
• 极化表面积: 47.33 Å^2
• 可自由旋转的化学键: 4