6-(4-methylpiperazin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 823625
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCN(CC2)C)cc1)C(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)17-20-14(21-25-17)11-19-16(24)13-4-5-15(18-10-13)23-8-6-22(3)7-9-23/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,24)
• InChIKey: BPPGJQPLYDWQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylpiperazin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.188769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09749232
• LogD (pH = 7.4): 1.5109193
• Log P: 1.8191081
• 摩尔折射率: 97.0499 cm^3
• 极化性: 35.439217 Å^3
• 极化表面积: 87.39 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: 1.04
• LOG S: -2.6
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5