1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 539808
• 分子式: C14H16N8O2
• 平均质量: 328.32924
• 单一同位素质量: 328.13962179
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(C(=O)c2[nH]nnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1cc[nH]2)C(=O)c1[nH]nnc1
• InChI: InChI=1S/C14H16N8O2/c23-9-6-21(13-10-1-2-15-12(10)16-8-17-13)3-4-22(7-9)14(24)11-5-18-20-19-11/h1-2,5,8-9,23H,3-4,6-7H2,(H,15,16,17)(H,18,19,20)
• InChIKey: SJUDDDMFDKAKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-(3H-1,2,3-triazole-4-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 6.0881896
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2144027
• LogD (pH = 7.4): -1.9573427
• Log P: -1.8622104
• 摩尔折射率: 87.3797 cm^3
• 极化性: 31.789919 Å^3
• 极化表面积: 126.92 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: 6
• 质子供体: 3
• Log P: -2.36
• LOG S: -0.89
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 2