2-chloro-N-{[(4-chlorophenyl)carbamoyl]amino}-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 86685
• 分子式: C13H11Cl2N5O2
• 平均质量: 340.16474
• 单一同位素质量: 339.02897998
• SMILES: n1c(nc(cc1C(=O)NNC(=O)Nc1ccc(cc1)Cl)C)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)NNC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C13H11Cl2N5O2/c1-7-6-10(18-12(15)16-7)11(21)19-20-13(22)17-9-4-2-8(14)3-5-9/h2-6H,1H3,(H,19,21)(H2,17,20,22)
• InChIKey: ZDZMRLVYSMQVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[(4-chlorophenyl)carbamoyl]amino}-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-chloro-N-{[(4-chlorophenyl)carbamoyl]amino}-6-methylpyrimidine-4-carboxamide
• 别名: N1-(4-chlorophenyl)-2-[(2-chloro-6-methylpyrimidin-4-yl)carbonyl]hydrazine-1-carboxamide

登记号

• MDL号: MFCD00221268
• PubChem SID: 162073801
• PubChem CID: 2799873

理论计算性质

• Acid pKa: 11.215881
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.24844
• LogD (pH = 7.4): 2.2483819
• Log P: 2.248441
• 摩尔折射率: 84.3213 cm^3
• 极化性: 30.95258 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