1-(6-hydroxy-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase编号: 731023
• 分子式: C14H17N9O2
• 平均质量: 343.34388
• 单一同位素质量: 343.15052083
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(C(=O)Cn2nncn2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1cc[nH]2)C(=O)Cn1nncn1
• InChI: InChI=1S/C14H17N9O2/c24-10-5-21(12(25)7-23-19-9-18-20-23)3-4-22(6-10)14-11-1-2-15-13(11)16-8-17-14/h1-2,8-10,24H,3-7H2,(H,15,16,17)
• InChIKey: ZEQCJTSGIFASFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(2H-tetrazol-2-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.511489
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.265011
• LogD (pH = 7.4): -0.9666645
• Log P: -0.7801667
• 摩尔折射率: 101.4533 cm^3
• 极化性: 32.984 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: -1.09
• LOG S: -2.08
• 极化表面积: 128.95 Å^2
• 可自由旋转的化学键: 3