4-hydroxy-2-(4-methylphenyl)-N-[(6-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 665910
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(c(C(=O)NCc2nc(ccc2)C)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C19H18N4O2/c1-12-6-8-14(9-7-12)17-20-11-16(19(25)23-17)18(24)21-10-15-5-3-4-13(2)22-15/h3-9,11H,10H2,1-2H3,(H,21,24)(H,20,23,25)
• InChIKey: LQFPPKZSWNSKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(4-methylphenyl)-N-[(6-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(4-methylphenyl)-N-[(6-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(4-methylphenyl)-N-[(6-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.788937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6733236
• LogD (pH = 7.4): 3.758574
• Log P: 3.7599654
• 摩尔折射率: 105.9691 cm^3
• 极化性: 36.32068 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: 2.81
• LOG S: -2.74
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4