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

• ChemBase编号: 829927
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c(n2c(n1)cccc2)CN(CC=C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: C=CCN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C23H33N5O/c1-3-12-25(2)18-20-22(24-21-11-7-8-13-28(20)21)23(29)27-16-14-26(15-17-27)19-9-5-4-6-10-19/h3,7-8,11,13,19H,1,4-6,9-10,12,14-18H2,2H3
• InChIKey: OWDVRXFLMCIZGP-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)(prop-2-en-1-yl)amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)prop-2-en-1-ylamine
• 别名: N-({2-[(4-cyclohexylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-N-methylprop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.55665
• LogD (pH = 7.4): 1.7615905
• Log P: 2.68243
• 摩尔折射率: 119.0834 cm^3
• 极化性: 45.105366 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: 2.7
• LOG S: -4.39
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6