N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 322046
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(n2c(nc1C)nccc2)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C19H16N4O3/c1-10-8-16(24)26-15-7-11(2)14(9-13(10)15)22-18(25)17-12(3)21-19-20-5-4-6-23(17)19/h4-9H,1-3H3,(H,22,25)
• InChIKey: VYWCPBXENIIBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.898683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5734313
• LogD (pH = 7.4): 1.57348
• Log P: 1.5734808
• 摩尔折射率: 99.6059 cm^3
• 极化性: 35.786327 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.9
• 极化表面积: 89.5 Å^2
• 可自由旋转的化学键: 2