2-[(dimethylcarbamoyl)amino]-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 314605
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12n(c(cc(c2)C)C)cc(n1)CNC(=O)CNC(=O)N(C)C
• Canonical SMILES: O=C(NCc1cn2c(n1)cc(cc2C)C)CNC(=O)N(C)C
• InChI: InChI=1S/C15H21N5O2/c1-10-5-11(2)20-9-12(18-13(20)6-10)7-16-14(21)8-17-15(22)19(3)4/h5-6,9H,7-8H2,1-4H3,(H,16,21)(H,17,22)
• InChIKey: VJTMJENTNWEDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.757586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0796748
• LogD (pH = 7.4): -0.5096121
• Log P: -0.49285758
• 摩尔折射率: 84.7959 cm^3
• 极化性: 31.443857 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.93
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 4