N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 507576
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(cn2c(nc(c2)C)cc1)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccc2n(c1)cc(n2)C)C
• InChI: InChI=1S/C16H18N6O/c1-11-8-22-10-13(4-5-14(22)20-11)15(23)21(3)9-12-6-18-16(17-2)19-7-12/h4-8,10H,9H2,1-3H3,(H,17,18,19)
• InChIKey: CGCGJKUJQUAMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51060516
• LogD (pH = 7.4): 0.12078935
• Log P: 0.14143893
• 摩尔折射率: 90.8164 cm^3
• 极化性: 32.36769 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.65
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4