N-(oxan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 657349
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: n1c(nn2c1nccc2)C(=O)NCC1COCCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCC1CCCOC1
• InChI: InChI=1S/C12H15N5O2/c18-11(14-7-9-3-1-6-19-8-9)10-15-12-13-4-2-5-17(12)16-10/h2,4-5,9H,1,3,6-8H2,(H,14,18)
• InChIKey: QQOMZCHIVAECBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(oxan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(tetrahydro-2H-pyran-3-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.773639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48951042
• LogD (pH = 7.4): 0.48950875
• Log P: 0.48951045
• 摩尔折射率: 80.4356 cm^3
• 极化性: 25.461317 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -1.9
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3