2-chloro-4-methyl-6-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 84226
• 分子式: C12H15ClN4
• 平均质量: 250.7273
• 单一同位素质量: 250.09852418
• SMILES: n1c(c(c(cc1N1CCN(CC1)C)C)C#N)Cl
• Canonical SMILES: N#Cc1c(C)cc(nc1Cl)N1CCN(CC1)C
• InChI: InChI=1S/C12H15ClN4/c1-9-7-11(15-12(13)10(9)8-14)17-5-3-16(2)4-6-17/h7H,3-6H2,1-2H3
• InChIKey: HKQQDWOJLMCOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-methyl-6-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-chloro-4-methyl-6-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-chloro-4-methyl-6-(4-methylpiperazino)nicotinonitrile

登记号

• MDL号: MFCD00663185
• PubChem SID: 162071342
• PubChem CID: 2781689

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62044007
• LogD (pH = 7.4): 2.206362
• Log P: 2.4989338
• 摩尔折射率: 71.3222 cm^3
• 极化性: 26.128456 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true