N-butyl-3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 760169
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(n2c(n1)cccc2)CN(CC(=C)C)CC)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(CC(=C)C)CC)cccc2)C
• InChI: InChI=1S/C20H30N4O/c1-6-8-12-22(5)20(25)19-17(15-23(7-2)14-16(3)4)24-13-10-9-11-18(24)21-19/h9-11,13H,3,6-8,12,14-15H2,1-2,4-5H3
• InChIKey: QJGMTSPRUUXMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.554229
• LogD (pH = 7.4): 2.310333
• Log P: 2.960108
• 摩尔折射率: 104.9233 cm^3
• 极化性: 39.51362 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.24
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6