[1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperidin-3-yl]methanol

• ChemBase编号: 712349
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CC(CO)CCC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCCC(C1)CO)N
• InChI: InChI=1S/C15H26N4O/c1-3-4-7-13-11(2)17-15(16)18-14(13)19-8-5-6-12(9-19)10-20/h12,20H,3-10H2,1-2H3,(H2,16,17,18)
• InChIKey: OKVVDSWLFONOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperidin-3-yl]methanol
• 别名: [1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.428476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63534576
• LogD (pH = 7.4): 1.9072564
• Log P: 2.4008114
• 摩尔折射率: 83.99 cm^3
• 极化性: 30.806755 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.74
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5