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

• ChemBase编号: 693884
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c12n(c(cc(n1)C(=O)NCc1oc(cc1)C)C(C)C)ncn2
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H17N5O2/c1-9(2)13-6-12(19-15-17-8-18-20(13)15)14(21)16-7-11-5-4-10(3)22-11/h4-6,8-9H,7H2,1-3H3,(H,16,21)
• InChIKey: IHKCUGBJBQTNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-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-methylfuran-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[(5-methyl-2-furyl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7145815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7440563
• LogD (pH = 7.4): 1.7440567
• Log P: 1.7440569
• 摩尔折射率: 93.5065 cm^3
• 极化性: 29.924387 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.6
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4