6-chloro-N'-(2-chloro-6-methylpyrimidine-4-carbonyl)pyridine-3-carbohydrazide

• ChemBase编号: 86683
• 分子式: C12H9Cl2N5O2
• 平均质量: 326.13816
• 单一同位素质量: 325.01332991
• SMILES: n1c(nc(cc1C(=O)NNC(=O)c1ccc(nc1)Cl)C)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)NNC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C12H9Cl2N5O2/c1-6-4-8(17-12(14)16-6)11(21)19-18-10(20)7-2-3-9(13)15-5-7/h2-5H,1H3,(H,18,20)(H,19,21)
• InChIKey: CZKZKHQZFCNXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N'-(2-chloro-6-methylpyrimidine-4-carbonyl)pyridine-3-carbohydrazide
• IUPAC传统名: 6-chloro-N'-(2-chloro-6-methylpyrimidine-4-carbonyl)pyridine-3-carbohydrazide
• 别名: N'4-[(6-chloro-3-pyridyl)carbonyl]-2-chloro-6-methylpyrimidine-4-carbohydrazide

登记号

• MDL号: MFCD00221266
• PubChem SID: 162073799
• PubChem CID: 2799867

理论计算性质

• Acid pKa: 11.270432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1974199
• LogD (pH = 7.4): 1.1973692
• Log P: 1.1974211
• 摩尔折射率: 78.7644 cm^3
• 极化性: 28.83526 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true