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

• ChemBase编号: 865986
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(c(n2c(n1)cccc2)CN(C1CC1)CC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CCN(C1CC1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H35N5O/c1-2-26(20-11-12-20)18-21-23(25-22-10-6-7-13-29(21)22)24(30)28-16-14-27(15-17-28)19-8-4-3-5-9-19/h6-7,10,13,19-20H,2-5,8-9,11-12,14-18H2,1H3
• InChIKey: LVTBCKGBOBFKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-ethylcyclopropanamine
• IUPAC传统名: N-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-ethylcyclopropanamine
• 别名: ({2-[(4-cyclohexylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)cyclopropyl(ethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.102403
• LogD (pH = 7.4): 1.4087921
• Log P: 2.7735527
• 摩尔折射率: 121.8805 cm^3
• 极化性: 46.457188 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.42
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6