4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 509812
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C12H17N5O3/c1-8-13-12-14-9(4-11(19)17(12)15-8)5-16-2-3-20-7-10(18)6-16/h4,10,18-19H,2-3,5-7H2,1H3
• InChIKey: UBFZVQLKTQIETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1,4-oxazepan-6-ol
• 别名: 5-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 7.598996
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6237637
• LogD (pH = 7.4): -0.4451812
• Log P: -0.34528348
• 摩尔折射率: 82.521 cm^3
• 极化性: 27.143755 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.72
• LOG S: 0.39
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 2