2-chloro-6-{[(4-chlorophenyl)methyl]amino}-4-methylpyridine-3-carbonitrile

• ChemBase编号: 84227
• 分子式: C14H11Cl2N3
• 平均质量: 292.16324
• 单一同位素质量: 291.03300273
• SMILES: n1c(c(c(cc1NCc1ccc(cc1)Cl)C)C#N)Cl
• Canonical SMILES: N#Cc1c(C)cc(nc1Cl)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H11Cl2N3/c1-9-6-13(19-14(16)12(9)7-17)18-8-10-2-4-11(15)5-3-10/h2-6H,8H2,1H3,(H,18,19)
• InChIKey: IKTJICJMIODQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-{[(4-chlorophenyl)methyl]amino}-4-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-chloro-6-{[(4-chlorophenyl)methyl]amino}-4-methylpyridine-3-carbonitrile
• 别名: 2-chloro-6-[(4-chlorobenzyl)amino]-4-methylnicotinonitrile

登记号

• MDL号: MFCD00124892
• PubChem SID: 162071343
• PubChem CID: 2781691

理论计算性质

• Acid pKa: 19.25984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3450646
• LogD (pH = 7.4): 4.345066
• Log P: 4.345066
• 摩尔折射率: 80.4547 cm^3
• 极化性: 29.424974 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true