N-benzyl-3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 338748
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1c(nn(c1)C)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C24H28N6O/c1-18-20(16-29(4)26-18)15-27(2)17-21-23(25-22-12-8-9-13-30(21)22)24(31)28(3)14-19-10-6-5-7-11-19/h5-13,16H,14-15,17H2,1-4H3
• InChIKey: ZHKFHBPIDOGDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8954588
• LogD (pH = 7.4): 2.1927652
• Log P: 2.3129666
• 摩尔折射率: 135.5765 cm^3
• 极化性: 46.371864 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.43
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 7