{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(cyclopropylmethyl)propylamine

• ChemBase编号: 337975
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: c1(c(n2c(n1)cccc2)CN(CC1CC1)CCC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CCCN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)CC1CC1
• InChI: InChI=1S/C26H39N5O/c1-2-13-28(19-21-11-12-21)20-23-25(27-24-10-6-7-14-31(23)24)26(32)30-17-15-29(16-18-30)22-8-4-3-5-9-22/h6-7,10,14,21-22H,2-5,8-9,11-13,15-20H2,1H3
• InChIKey: RRPYPOCULUHHPB-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}(cyclopropylmethyl)propylamine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(cyclopropylmethyl)propylamine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(cyclopropylmethyl)propylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9739084
• LogD (pH = 7.4): 1.3844188
• Log P: 3.6110878
• 摩尔折射率: 131.1353 cm^3
• 极化性: 50.14335 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.28
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6