7-(propan-2-yl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 754889
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12n(c(cc(n1)C(=O)NCc1ncccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1ccccn1
• InChI: InChI=1S/C15H16N6O/c1-10(2)13-7-12(20-15-18-9-19-21(13)15)14(22)17-8-11-5-3-4-6-16-11/h3-7,9-10H,8H2,1-2H3,(H,17,22)
• InChIKey: NLVVRROMKCSGPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.763919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3300791
• LogD (pH = 7.4): 1.347817
• Log P: 1.3480484
• 摩尔折射率: 93.2868 cm^3
• 极化性: 30.365116 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.63
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4