2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 546933
• 分子式: C17H22N8O3
• 平均质量: 386.40838
• 单一同位素质量: 386.1814866
• SMILES: n12c(nc(n2)CC(=O)N2CC(c3n(c(nn3)CO)C)CCC2)nc(cc1O)C
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C(=O)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C17H22N8O3/c1-10-6-15(28)25-17(18-10)19-12(22-25)7-14(27)24-5-3-4-11(8-24)16-21-20-13(9-26)23(16)2/h6,11,26,28H,3-5,7-9H2,1-2H3
• InChIKey: CJVSMALXNUERJU-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}-1-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-{3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 2-(2-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.14706
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.71546066
• LogD (pH = 7.4): -0.7837792
• Log P: -0.7144704
• 摩尔折射率: 112.3082 cm^3
• 极化性: 37.1618 Å^3
• 极化表面积: 134.56 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: 8
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.65
• 极化表面积: 134.56 Å^2
• 可自由旋转的化学键: 4