2-chloro-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]benzamide

• ChemBase编号: 638100
• 分子式: C13H13ClN4O
• 平均质量: 276.72152
• 单一同位素质量: 276.07778874
• SMILES: c1(nc(cc(n1)C)NC)c1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: CNc1cc(C)nc(n1)c1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C13H13ClN4O/c1-7-5-11(16-2)18-13(17-7)8-3-4-9(12(15)19)10(14)6-8/h3-6H,1-2H3,(H2,15,19)(H,16,17,18)
• InChIKey: PVCRTDRSDSIBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]benzamide
• IUPAC传统名: 2-chloro-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]benzamide
• 别名: 2-chloro-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.665557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3977807
• LogD (pH = 7.4): 2.1001935
• Log P: 2.1236386
• 摩尔折射率: 87.1154 cm^3
• 极化性: 28.285683 Å^3
• 极化表面积: 80.9 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: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.49
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3