N-benzyl-N-methyl-3-{[methyl(propan-2-yl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 401749
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(n2c(n1)cccc2)CN(C(C)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC(N(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)C)C
• InChI: InChI=1S/C21H26N4O/c1-16(2)23(3)15-18-20(22-19-12-8-9-13-25(18)19)21(26)24(4)14-17-10-6-5-7-11-17/h5-13,16H,14-15H2,1-4H3
• InChIKey: PFEVCGAXSNHWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-{[methyl(propan-2-yl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-{[isopropyl(methyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[isopropyl(methyl)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): 0.102435626
• LogD (pH = 7.4): 1.8753659
• Log P: 2.8026462
• 摩尔折射率: 106.6364 cm^3
• 极化性: 40.14216 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.8
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6