4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzamide

• ChemBase编号: 330993
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(nc(cc(n1)C)c1ccc(C(=O)N)cc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H15N3O2/c1-11-10-15(12-6-8-13(9-7-12)17(19)23)21-18(20-11)14-4-2-3-5-16(14)22/h2-10,22H,1H3,(H2,19,23)
• InChIKey: QQBXVQXPWHNPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzamide
• IUPAC传统名: 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzamide
• 别名: 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 7.31004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.134209
• LogD (pH = 7.4): 2.7950969
• Log P: 3.1410797
• 摩尔折射率: 98.5484 cm^3
• 极化性: 34.99045 Å^3
• 极化表面积: 89.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.59
• 极化表面积: 89.1 Å^2
• 可自由旋转的化学键: 3