N-methyl-7-(propan-2-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 637801
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1nc(no1)c1ncccc1)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N8O2/c1-11(2)14-8-13(22-18-20-10-21-26(14)18)17(27)25(3)9-15-23-16(24-28-15)12-6-4-5-7-19-12/h4-8,10-11H,9H2,1-3H3
• InChIKey: GJSNYIYTGKOMLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.194726
• LogD (pH = 7.4): 2.1947267
• Log P: 2.1947267
• 摩尔折射率: 123.6879 cm^3
• 极化性: 37.649258 Å^3
• 极化表面积: 115.2 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: 8
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.27
• 极化表面积: 115.2 Å^2
• 可自由旋转的化学键: 5