4-hydroxy-2-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

• ChemBase编号: 830834
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C16H20N4O2/c1-12-18-11-14(16(22)19-12)15(21)17-9-6-10-20(2)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,17,21)(H,18,19,22)
• InChIKey: ATTUAIJJSUVTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.948166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3666887
• LogD (pH = 7.4): 2.6302962
• Log P: 2.635094
• 摩尔折射率: 86.9992 cm^3
• 极化性: 31.859596 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.98
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6