N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 378761
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c12n(c(cc(n1)C(=O)N(C(c1nocc1)C)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)C(c1nocc1)C
• InChI: InChI=1S/C15H18N6O2/c1-9(2)13-7-12(18-15-16-8-17-21(13)15)14(22)20(4)10(3)11-5-6-23-19-11/h5-10H,1-4H3
• InChIKey: IXKVSLAFPNJOLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[1-(3-isoxazolyl)ethyl]-N-methyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7227058
• LogD (pH = 7.4): 1.7227066
• Log P: 1.7227066
• 摩尔折射率: 96.2763 cm^3
• 极化性: 30.98492 Å^3
• 极化表面积: 89.42 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: 0
• Log P: -0.73
• LOG S: -2.18
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4