4-hydroxy-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 689575
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(c(C(=O)NCCCn2c(=O)cccc2C)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C19H19N5O3/c1-13-5-2-7-16(25)24(13)10-4-9-21-18(26)15-12-22-17(23-19(15)27)14-6-3-8-20-11-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,26)(H,22,23,27)
• InChIKey: DUUIHSUUUAUOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.752213
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6594623
• LogD (pH = 7.4): 1.667155
• Log P: 1.6674452
• 摩尔折射率: 113.9035 cm^3
• 极化性: 37.95597 Å^3
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6