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

• ChemBase编号: 504730
• 分子式: C13H19N9O2
• 平均质量: 333.34906
• 单一同位素质量: 333.16617089
• SMILES: c1(nc(ccn1)NC)N1CC(CN(C(=O)Cn2nncn2)CC1)O
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)O)C(=O)Cn1ncnn1
• InChI: InChI=1S/C13H19N9O2/c1-14-11-2-3-15-13(18-11)21-5-4-20(6-10(23)7-21)12(24)8-22-17-9-16-19-22/h2-3,9-10,23H,4-8H2,1H3,(H,14,15,18)
• InChIKey: DSZZFRGRXYJYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[4-(methylamino)pyrimidin-2-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-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 1-[4-(methylamino)pyrimidin-2-yl]-4-(2H-tetrazol-2-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477811
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -2.3068743
• LogD (pH = 7.4): -1.2427495
• Log P: -1.0948266
• 摩尔折射率: 100.554 cm^3
• 极化性: 31.469757 Å^3
• 极化表面积: 125.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.08
• 极化表面积: 125.19 Å^2
• 可自由旋转的化学键: 4