2-methyl-2-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)propanenitrile

• ChemBase编号: 630398
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: n1c(c2ccc(C(C#N)(C)C)cc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: N#CC(c1ccc(cc1)c1ccc(cn1)CN1CCN(CC1)C)(C)C
• InChI: InChI=1S/C21H26N4/c1-21(2,16-22)19-7-5-18(6-8-19)20-9-4-17(14-23-20)15-25-12-10-24(3)11-13-25/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: BRVYTQPPXRAWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)propanenitrile
• IUPAC传统名: 2-methyl-2-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)propanenitrile
• 别名: 2-methyl-2-(4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)propanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6992125
• LogD (pH = 7.4): 2.4740503
• Log P: 3.3718631
• 摩尔折射率: 102.6205 cm^3
• 极化性: 41.04231 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.97
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4