6-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-2-carbonitrile

• ChemBase编号: 734524
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNc2nc(C#N)ccc2)cccn1
• Canonical SMILES: N#Cc1cccc(n1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H24N6/c1-18-6-2-3-9-21(18)28-12-14-29(15-13-28)23-19(7-5-11-25-23)17-26-22-10-4-8-20(16-24)27-22/h2-11H,12-15,17H2,1H3,(H,26,27)
• InChIKey: XUWYUBHVUSVTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-2-carbonitrile
• IUPAC传统名: 6-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-2-carbonitrile
• 别名: 6-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.376617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8423333
• LogD (pH = 7.4): 4.5026345
• Log P: 4.5257187
• 摩尔折射率: 118.5456 cm^3
• 极化性: 43.223175 Å^3
• 极化表面积: 68.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.45
• 极化表面积: 68.08 Å^2
• 可自由旋转的化学键: 5