N-[(5-methylpyrazin-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 345276
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12n(c(cc(n1)C(=O)NCc1ncc(nc1)C)C(C)C)ncn2
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H17N7O/c1-9(2)13-4-12(21-15-19-8-20-22(13)15)14(23)18-7-11-6-16-10(3)5-17-11/h4-6,8-9H,7H2,1-3H3,(H,18,23)
• InChIKey: SFMHFYVJCZOGHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[(5-methylpyrazin-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[(5-methyl-2-pyrazinyl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.72315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2617304
• LogD (pH = 7.4): 0.26174575
• Log P: 0.26174614
• 摩尔折射率: 95.7214 cm^3
• 极化性: 31.26138 Å^3
• 极化表面积: 97.96 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: 1
• Log P: -0.24
• LOG S: -2.58
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 4