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

• ChemBase编号: 605166
• 分子式: C27H39N5O
• 平均质量: 449.63146
• 单一同位素质量: 449.31546089
• SMILES: c1(c(n2c(n1)cccc2)CN(C(C1CC1)C1CC1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C27H39N5O/c1-29(26(20-10-11-20)21-12-13-21)19-23-25(28-24-9-5-6-14-32(23)24)27(33)31-17-15-30(16-18-31)22-7-3-2-4-8-22/h5-6,9,14,20-22,26H,2-4,7-8,10-13,15-19H2,1H3
• InChIKey: FBXUFWRQXSCTOZ-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}(dicyclopropylmethyl)methylamine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(dicyclopropylmethyl)methylamine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(dicyclopropylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0836825
• LogD (pH = 7.4): 1.2000511
• Log P: 3.5721018
• 摩尔折射率: 133.4749 cm^3
• 极化性: 51.255157 Å^3
• 极化表面积: 44.09 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: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.6
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7