1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one

• ChemBase编号: 486887
• 分子式: C13H17N5O4
• 平均质量: 307.30518
• 单一同位素质量: 307.12805405
• SMILES: n12c(nc(n2)CC(=O)N2C[C@@H]([C@H](CC2)O)O)nc(cc1O)C
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C13H17N5O4/c1-7-4-12(22)18-13(14-7)15-10(16-18)5-11(21)17-3-2-8(19)9(20)6-17/h4,8-9,19-20,22H,2-3,5-6H2,1H3/t8-,9-/m0/s1
• InChIKey: DNQOWHWCVRQUOV-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethanone
• 别名: (3S*,4S*)-1-[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.14706
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0538826
• LogD (pH = 7.4): -1.122241
• Log P: -1.0529326
• 摩尔折射率: 86.8361 cm^3
• 极化性: 28.680502 Å^3
• 极化表面积: 124.08 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: 3
• Log P: -1.19
• LOG S: -1.74
• 极化表面积: 124.08 Å^2
• 可自由旋转的化学键: 2