N-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 685586
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(c(C(=O)NCc2c(ccc(c2)C)C)cnc1c1ncccc1)O
• Canonical SMILES: Cc1ccc(c(c1)CNC(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C19H18N4O2/c1-12-6-7-13(2)14(9-12)10-22-18(24)15-11-21-17(23-19(15)25)16-5-3-4-8-20-16/h3-9,11H,10H2,1-2H3,(H,22,24)(H,21,23,25)
• InChIKey: IRRXPVMYXYGPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-(2,5-dimethylbenzyl)-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.618484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.287011
• LogD (pH = 7.4): 4.286792
• Log P: 4.287047
• 摩尔折射率: 106.569 cm^3
• 极化性: 36.333374 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.39
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4