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

• ChemBase编号: 367062
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(c(n2c(n1)cccc2)CN(CC=C)CC=C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: C=CCN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)CC=C
• InChI: InChI=1S/C25H35N5O/c1-3-13-27(14-4-2)20-22-24(26-23-12-8-9-15-30(22)23)25(31)29-18-16-28(17-19-29)21-10-6-5-7-11-21/h3-4,8-9,12,15,21H,1-2,5-7,10-11,13-14,16-20H2
• InChIKey: MROUFXFJBVILBF-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}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5058069
• LogD (pH = 7.4): 2.6194386
• Log P: 3.4136798
• 摩尔折射率: 128.2461 cm^3
• 极化性: 48.553844 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: 3.94
• LOG S: -2.82
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 8