N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 785407
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H19N5O2/c1-20-19-21-10-13(11-22-19)12-24(2)18(26)15-8-9-16(23-17(15)25)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,25)(H,20,21,22)
• InChIKey: UXAMZWVYSVVJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49327704
• LogD (pH = 7.4): 0.49417412
• Log P: 0.49494594
• 摩尔折射率: 102.835 cm^3
• 极化性: 37.122738 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.31
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5