2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 329708
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n12c(nc(n2)CC(=O)NCCCn2c(=O)cccc2C)nc(cc1O)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2O)C)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C17H20N6O3/c1-11-9-16(26)23-17(19-11)20-13(21-23)10-14(24)18-7-4-8-22-12(2)5-3-6-15(22)25/h3,5-6,9,26H,4,7-8,10H2,1-2H3,(H,18,24)
• InChIKey: BGXJXEXFULKFBL-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-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.147069
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5664358
• LogD (pH = 7.4): 0.4980787
• Log P: 0.5673858
• 摩尔折射率: 108.7755 cm^3
• 极化性: 35.42772 Å^3
• 极化表面积: 112.72 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: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.06
• 极化表面积: 114.41 Å^2
• 可自由旋转的化学键: 6