N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 769274
• 分子式: C12H14N6O3
• 平均质量: 290.27796
• 单一同位素质量: 290.11273834
• SMILES: n1c(nn2c1nccc2)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C12H14N6O3/c19-10(9-15-11-14-3-1-6-18(11)16-9)13-4-7-17-5-2-8-21-12(17)20/h1,3,6H,2,4-5,7-8H2,(H,13,19)
• InChIKey: SUMYYUYGDKVESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.766988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07754248
• LogD (pH = 7.4): -0.07754415
• Log P: -0.07754245
• 摩尔折射率: 84.0512 cm^3
• 极化性: 26.769262 Å^3
• 极化表面积: 101.72 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: -0.9
• LOG S: -1.86
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 4