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

• ChemBase编号: 845759
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: n1c(nn2c1nccc2)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C13H13N5O2/c1-9-3-4-10(20-9)5-7-14-12(19)11-16-13-15-6-2-8-18(13)17-11/h2-4,6,8H,5,7H2,1H3,(H,14,19)
• InChIKey: SMJFWGLGEQEQQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 12.773331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1126959
• LogD (pH = 7.4): 1.1126943
• Log P: 1.1126959
• 摩尔折射率: 84.2595 cm^3
• 极化性: 26.348162 Å^3

Provided by Chembridge

• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.62