2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[1-(3-methylpyridin-2-yl)propyl]acetamide

• ChemBase编号: 553824
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n12c(nc(n2)CC(=O)NC(c2ncccc2C)CC)nc(cc1O)C
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C17H20N6O2/c1-4-12(16-10(2)6-5-7-18-16)20-14(24)9-13-21-17-19-11(3)8-15(25)23(17)22-13/h5-8,12,25H,4,9H2,1-3H3,(H,20,24)
• InChIKey: FDORTRFHWAGZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[1-(3-methylpyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[1-(3-methylpyridin-2-yl)propyl]acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[1-(3-methylpyridin-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.147078
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1947522
• LogD (pH = 7.4): 2.1732576
• Log P: 2.243116
• 摩尔折射率: 103.1106 cm^3
• 极化性: 34.799564 Å^3
• 极化表面积: 105.3 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: 2
• Log P: 1.0
• LOG S: -1.24
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5