6-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carbonitrile

• ChemBase编号: 790519
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(C#N)ccc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C20H28N8/c1-25-10-12-27(13-11-25)15-19-23-24-20(26(19)2)16-6-8-28(9-7-16)18-5-3-4-17(14-21)22-18/h3-5,16H,6-13,15H2,1-2H3
• InChIKey: NHFICAMEDPTTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carbonitrile
• IUPAC传统名: 6-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carbonitrile
• 别名: 6-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2145082
• LogD (pH = 7.4): 0.52493834
• Log P: 1.0992254
• 摩尔折射率: 112.2172 cm^3
• 极化性: 41.472336 Å^3
• 极化表面积: 77.11 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: 6
• 质子供体: 0
• Log P: 0.22
• LOG S: -2.73
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4