1-[4-(4,6-dimethoxypyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 561499
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: c1(nc(cc(n1)OC)OC)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C13H20N4O4/c1-9(18)16-4-5-17(8-10(19)7-16)13-14-11(20-2)6-12(15-13)21-3/h6,10,19H,4-5,7-8H2,1-3H3
• InChIKey: DISCWTMYXDUTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4,6-dimethoxypyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4,6-dimethoxypyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(4,6-dimethoxy-2-pyrimidinyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.47791
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.12944086
• LogD (pH = 7.4): 0.15350108
• Log P: 0.15381683
• 摩尔折射率: 76.9341 cm^3
• 极化性: 28.82657 Å^3
• 极化表面积: 88.02 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: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.37
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 3