1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)azepan-4-ol

• ChemBase编号: 521988
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(O)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCCC(CC1)O
• InChI: InChI=1S/C13H22N4O/c1-3-11-9(2)12(16-13(14)15-11)17-7-4-5-10(18)6-8-17/h10,18H,3-8H2,1-2H3,(H2,14,15,16)
• InChIKey: HBPLEEYECCKLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)azepan-4-ol
• IUPAC传统名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)azepan-4-ol
• 别名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 15.216461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.060000215
• LogD (pH = 7.4): 1.3650837
• Log P: 1.7828466
• 摩尔折射率: 74.7393 cm^3
• 极化性: 27.12942 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.7
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2