N-benzyl-3-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 752343
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(nc2n(c1CNCc1nn(c(c1)C)C)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCc1cc(n(n1)C)C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H26N6O/c1-17-13-19(26-28(17)3)14-24-15-20-22(25-21-11-7-8-12-29(20)21)23(30)27(2)16-18-9-5-4-6-10-18/h4-13,24H,14-16H2,1-3H3
• InChIKey: SZDFEFLRXJFUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({[(1,5-dimethylpyrazol-3-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-({[(1,5-dimethyl-1H-pyrazol-3-yl)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: 1
• LogD (pH = 5.5): 0.75949913
• LogD (pH = 7.4): 1.9816138
• Log P: 2.0795817
• 摩尔折射率: 130.3178 cm^3
• 极化性: 44.531666 Å^3
• 极化表面积: 67.46 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: 1
• Log P: 1.11
• LOG S: -4.89
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7