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

• ChemBase编号: 626602
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12n(c(cc(n1)C(=O)NCCNc1cnccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCNc1cccnc1
• InChI: InChI=1S/C16H19N7O/c1-11(2)14-8-13(22-16-20-10-21-23(14)16)15(24)19-7-6-18-12-4-3-5-17-9-12/h3-5,8-11,18H,6-7H2,1-2H3,(H,19,24)
• InChIKey: RXEWXKJIFJTZMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910254
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.54014283
• LogD (pH = 7.4): 0.81122077
• Log P: 0.8166024
• 摩尔折射率: 103.4792 cm^3
• 极化性: 33.357265 Å^3
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.13
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 6