2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)benzamide

• ChemBase编号: 634646
• 分子式: C12H10ClN3O2
• 平均质量: 263.6797
• 单一同位素质量: 263.04615426
• SMILES: c1(c(c(nc(n1)C)O)Cl)c1c(C(=O)N)cccc1
• Canonical SMILES: Cc1nc(O)c(c(n1)c1ccccc1C(=O)N)Cl
• InChI: InChI=1S/C12H10ClN3O2/c1-6-15-10(9(13)12(18)16-6)7-4-2-3-5-8(7)11(14)17/h2-5H,1H3,(H2,14,17)(H,15,16,18)
• InChIKey: FRFDTFZOUDGKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)benzamide
• IUPAC传统名: 2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)benzamide
• 别名: 2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.705986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2875707
• LogD (pH = 7.4): 2.2873666
• Log P: 2.2875755
• 摩尔折射率: 68.2885 cm^3
• 极化性: 26.632635 Å^3
• 极化表面积: 89.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.39
• 极化表面积: 89.1 Å^2
• 可自由旋转的化学键: 2