1-(3-aminoazepan-1-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 478619
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC(N)CCCC1)C)O
• Canonical SMILES: NC1CCCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C15H24N4O2/c1-10-13(11(2)18-15(21)17-10)6-7-14(20)19-8-4-3-5-12(16)9-19/h12H,3-9,16H2,1-2H3,(H,17,18,21)
• InChIKey: SZDIIQFUDGKSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-aminoazepan-1-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-(3-aminoazepan-1-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-[3-(3-aminoazepan-1-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4560432
• LogD (pH = 7.4): -1.4558221
• Log P: 0.5235724
• 摩尔折射率: 81.1184 cm^3
• 极化性: 31.270838 Å^3
• 极化表面积: 92.34 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: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.74
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3