2-chloro-6-methyl-N-[(phenylcarbamoyl)amino]pyrimidine-4-carboxamide

• ChemBase编号: 86684
• 分子式: C13H12ClN5O2
• 平均质量: 305.71968
• 单一同位素质量: 305.06795233
• SMILES: n1c(nc(cc1C(=O)NNC(=O)Nc1ccccc1)C)Cl
• Canonical SMILES: O=C(Nc1ccccc1)NNC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C13H12ClN5O2/c1-8-7-10(17-12(14)15-8)11(20)18-19-13(21)16-9-5-3-2-4-6-9/h2-7H,1H3,(H,18,20)(H2,16,19,21)
• InChIKey: JCDSHURPWKQQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methyl-N-[(phenylcarbamoyl)amino]pyrimidine-4-carboxamide
• IUPAC传统名: 2-chloro-6-methyl-N-[(phenylcarbamoyl)amino]pyrimidine-4-carboxamide
• 别名: N1-phenyl-2-[(2-chloro-6-methylpyrimidin-4-yl)carbonyl]hydrazine-1-carboxamide

登记号

• MDL号: MFCD00221267
• PubChem SID: 162073800
• PubChem CID: 2799870

理论计算性质

• Acid pKa: 11.216769
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6443955
• LogD (pH = 7.4): 1.6443374
• Log P: 1.6443962
• 摩尔折射率: 79.5165 cm^3
• 极化性: 29.013119 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true