N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 576754
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c12nc(cn1cccn2)CNC(=O)c1c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C19H15N5O2/c25-17(21-11-14-12-24-10-4-9-20-19(24)22-14)15-7-8-16(23-18(15)26)13-5-2-1-3-6-13/h1-10,12H,11H2,(H,21,25)(H,23,26)
• InChIKey: ZYCCOLWXNSANDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.1097355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.042448547
• LogD (pH = 7.4): -0.042027634
• Log P: -0.041262925
• 摩尔折射率: 99.3436 cm^3
• 极化性: 36.170288 Å^3
• 极化表面积: 88.39 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: 2
• Log P: 0.53
• LOG S: -2.17
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4