2,6-dichloro-N-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}pyridine-4-carboxamide

• ChemBase编号: 84217
• 分子式: C12H7Cl4N5O2
• 平均质量: 395.02828
• 单一同位素质量: 392.93538521
• SMILES: n1c(cc(cc1Cl)NC(=O)NNC(=O)c1cc(nc(c1)Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NNC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H7Cl4N5O2/c13-7-1-5(2-8(14)18-7)11(22)20-21-12(23)17-6-3-9(15)19-10(16)4-6/h1-4H,(H,20,22)(H2,17,19,21,23)
• InChIKey: AQXKKRMPIYRKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}pyridine-4-carboxamide
• IUPAC传统名: 2,6-dichloro-N-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}pyridine-4-carboxamide
• 别名: N1-(2,6-dichloro-4-pyridyl)-2-[(2,6-dichloro-4-pyridyl)carbonyl]hydrazine-1-carboxamide

登记号

• MDL号: MFCD00174768
• PubChem SID: 162071333
• PubChem CID: 2781672

理论计算性质

• Acid pKa: 11.719885
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.003678
• LogD (pH = 7.4): 3.003659
• Log P: 3.0036783
• 摩尔折射率: 92.2847 cm^3
• 极化性: 33.254734 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