1-[6-hydroxy-4-(9H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 668891
• 分子式: C14H17N9O2
• 平均质量: 343.34388
• 单一同位素质量: 343.15052083
• SMILES: c12c(N3CC(CN(C(=O)Cn4ncnc4)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1nc[nH]2)C(=O)Cn1cncn1
• InChI: InChI=1S/C14H17N9O2/c24-10-3-21(11(25)5-23-9-15-6-20-23)1-2-22(4-10)14-12-13(17-7-16-12)18-8-19-14/h6-10,24H,1-5H2,(H,16,17,18,19)
• InChIKey: KKFQKHOCLTYVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(9H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(9H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-(9H-purin-6-yl)-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.838309
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.841373
• LogD (pH = 7.4): -1.7391181
• Log P: -1.7344487
• 摩尔折射率: 100.1877 cm^3
• 极化性: 32.975426 Å^3
• 极化表面积: 128.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.54
• 极化表面积: 128.95 Å^2
• 可自由旋转的化学键: 3