2-chloro-6-methyl-N-{[(3-methylphenyl)carbamoyl]amino}pyrimidine-4-carboxamide

• ChemBase编号: 86686
• 分子式: C14H14ClN5O2
• 平均质量: 319.74626
• 单一同位素质量: 319.08360239
• SMILES: n1c(nc(cc1C(=O)NNC(=O)Nc1cccc(c1)C)C)Cl
• Canonical SMILES: O=C(Nc1cccc(c1)C)NNC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C14H14ClN5O2/c1-8-4-3-5-10(6-8)17-14(22)20-19-12(21)11-7-9(2)16-13(15)18-11/h3-7H,1-2H3,(H,19,21)(H2,17,20,22)
• InChIKey: OXYQBFOXCSTPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methyl-N-{[(3-methylphenyl)carbamoyl]amino}pyrimidine-4-carboxamide
• IUPAC传统名: 2-chloro-6-methyl-N-{[(3-methylphenyl)carbamoyl]amino}pyrimidine-4-carboxamide
• 别名: N1-(3-methylphenyl)-2-[(2-chloro-6-methylpyrimidin-4-yl)carbonyl]hydrazine-1-carboxamide

登记号

• MDL号: MFCD00221269
• PubChem SID: 162073802
• PubChem CID: 2799875

理论计算性质

• Acid pKa: 11.216899
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.157817
• LogD (pH = 7.4): 2.1577587
• Log P: 2.1578176
• 摩尔折射率: 84.5577 cm^3
• 极化性: 30.766357 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