2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 793127
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(CC(=O)N2CC(O)COCC2)c(nc(nc1C)N)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C13H20N4O3/c1-8-11(9(2)16-13(14)15-8)5-12(19)17-3-4-20-7-10(18)6-17/h10,18H,3-7H2,1-2H3,(H2,14,15,16)
• InChIKey: WYUAETMDIHCNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 4-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5794989
• LogD (pH = 7.4): -1.4109895
• Log P: -1.4083418
• 摩尔折射率: 74.5119 cm^3
• 极化性: 27.962221 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.68
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 2