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

• ChemBase编号: 425282
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C14H20N6O3/c1-9-15-14-16-11(5-13(23)20(14)17-9)6-18-3-4-19(10(2)21)8-12(22)7-18/h5,12,22-23H,3-4,6-8H2,1-2H3
• InChIKey: OZPVKIDKGCDLKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5989056
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0829122
• LogD (pH = 7.4): -1.0103397
• Log P: -0.80216503
• 摩尔折射率: 93.7678 cm^3
• 极化性: 31.34876 Å^3
• 极化表面积: 107.09 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: -1.71
• LOG S: -1.39
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 2