N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 680367
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(c2nc(C(=O)NCc3c(N4CCN(CC4)C)nccc3)ccc2)cnnc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C19H22N8O/c1-25-8-10-26(11-9-25)18-15(4-3-7-20-18)12-21-19(28)16-5-2-6-17(24-16)27-13-22-23-14-27/h2-7,13-14H,8-12H2,1H3,(H,21,28)
• InChIKey: GMPOUQKCJNVROH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.907085
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3262239
• LogD (pH = 7.4): 0.3601787
• Log P: 0.6693321
• 摩尔折射率: 119.2302 cm^3
• 极化性: 39.5048 Å^3
• 极化表面积: 92.07 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.96
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5