N-[(2-aminopyrimidin-5-yl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 668826
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C15H16N6O/c1-10-3-4-13-19-12(9-21(13)7-10)14(22)20(2)8-11-5-17-15(16)18-6-11/h3-7,9H,8H2,1-2H3,(H2,16,17,18)
• InChIKey: PDTWHDJJRSDGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.580029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5963398
• LogD (pH = 7.4): 0.60749286
• Log P: 0.6076364
• 摩尔折射率: 85.4007 cm^3
• 极化性: 30.535889 Å^3
• 极化表面积: 89.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.48
• 极化表面积: 89.41 Å^2
• 可自由旋转的化学键: 3