4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 545399
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)NC(c2ccc(cc2)OC)c2ccncc2)c(nc(nc1)C)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C19H18N4O3/c1-12-21-11-16(18(24)22-12)19(25)23-17(14-7-9-20-10-8-14)13-3-5-15(26-2)6-4-13/h3-11,17H,1-2H3,(H,23,25)(H,21,22,24)
• InChIKey: QVNIKHVCJPNTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-methylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5402877
• LogD (pH = 7.4): 2.64574
• Log P: 2.6474478
• 摩尔折射率: 96.8179 cm^3
• 极化性: 36.40469 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.14
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5