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

• ChemBase编号: 343227
• 分子式: C25H33N7O
• 平均质量: 447.57582
• 单一同位素质量: 447.27465871
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1ncncc1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)Cc1ccncn1
• InChI: InChI=1S/C25H33N7O/c1-29(17-20-10-11-26-19-27-20)18-22-24(28-23-9-5-6-12-32(22)23)25(33)31-15-13-30(14-16-31)21-7-3-2-4-8-21/h5-6,9-12,19,21H,2-4,7-8,13-18H2,1H3
• InChIKey: YNDMWDBNZKLCDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0201985
• LogD (pH = 7.4): 1.1809112
• Log P: 1.8336148
• 摩尔折射率: 130.6754 cm^3
• 极化性: 49.462276 Å^3
• 极化表面积: 69.87 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: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.78
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6