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

• ChemBase编号: 417858
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1cc(no1)c1cnccc1)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H19N7O2/c1-12(2)17-8-16(23-19-21-11-22-26(17)19)18(27)25(3)10-14-7-15(24-28-14)13-5-4-6-20-9-13/h4-9,11-12H,10H2,1-3H3
• InChIKey: QANZXGJTOXKWAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7918596
• LogD (pH = 7.4): 1.8076686
• Log P: 1.8078748
• 摩尔折射率: 114.7894 cm^3
• 极化性: 39.13773 Å^3
• 极化表面积: 102.31 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: 7
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.6
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 5