2-chloro-6-methyl-N-phenylpyrimidine-4-carboxamide

• ChemBase编号: 86703
• 分子式: C12H10ClN3O
• 平均质量: 247.6803
• 单一同位素质量: 247.05123964
• SMILES: n1c(cc(nc1Cl)C)C(=O)Nc1ccccc1
• Canonical SMILES: Cc1nc(Cl)nc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C12H10ClN3O/c1-8-7-10(16-12(13)14-8)11(17)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,15,17)
• InChIKey: IYSNJNBDNRELDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methyl-N-phenylpyrimidine-4-carboxamide
• IUPAC传统名: 2-chloro-6-methyl-N-phenylpyrimidine-4-carboxamide
• 别名: N4-phenyl-2-chloro-6-methylpyrimidine-4-carboxamide

登记号

• MDL号: MFCD00205182
• PubChem SID: 162073819
• PubChem CID: 2799952

理论计算性质

• Acid pKa: 10.890919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5673895
• LogD (pH = 7.4): 2.567258
• Log P: 2.5673912
• 摩尔折射率: 67.9739 cm^3
• 极化性: 24.93748 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true