2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)morpholin-2-yl]ethan-1-ol

• ChemBase编号: 516199
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CC(OCC1)CCO
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCOC(C1)CCO)N
• InChI: InChI=1S/C15H26N4O2/c1-3-4-5-13-11(2)17-15(16)18-14(13)19-7-9-21-12(10-19)6-8-20/h12,20H,3-10H2,1-2H3,(H2,16,17,18)
• InChIKey: MTWYXSGXZSIDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)morpholin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)morpholin-2-yl]ethanol
• 别名: 2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)morpholin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.881512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.039985307
• LogD (pH = 7.4): 1.3247821
• Log P: 1.7917188
• 摩尔折射率: 85.4489 cm^3
• 极化性: 31.514786 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.78
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6