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

• ChemBase编号: 447028
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc(oc1)c1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c1-12(2)16-8-15(24-19-21-11-22-25(16)19)17(26)20-9-14-10-27-18(23-14)13-6-4-3-5-7-13/h3-8,10-12H,9H2,1-2H3,(H,20,26)
• InChIKey: JLNUTIDRYJNMDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5323808
• LogD (pH = 7.4): 2.5323822
• Log P: 2.5323825
• 摩尔折射率: 121.2547 cm^3
• 极化性: 37.51185 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.5
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5