N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 384283
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n12c(=O)c(c[nH]c1ncn2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C17H20N8O2/c1-23-5-7-24(8-6-23)14-12(3-2-4-18-14)9-19-15(26)13-10-20-17-21-11-22-25(17)16(13)27/h2-4,10-11H,5-9H2,1H3,(H,19,26)(H,20,21,22)
• InChIKey: HPYXWJGKFVOMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.9543295
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9210429
• LogD (pH = 7.4): -0.23587719
• Log P: 0.0744041
• 摩尔折射率: 102.2621 cm^3
• 极化性: 36.799335 Å^3
• 极化表面积: 108.28 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: 2
• Log P: -1.21
• LOG S: -2.16
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 4