8-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 786803
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(nc(c1CC)C)N)N1CCC2(OCC(C2)O)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC2(CC1)OCC(C2)O)N
• InChI: InChI=1S/C15H24N4O2/c1-3-12-10(2)17-14(16)18-13(12)19-6-4-15(5-7-19)8-11(20)9-21-15/h11,20H,3-9H2,1-2H3,(H2,16,17,18)
• InChIKey: NGDDMCGONKVUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9339922
• LogD (pH = 7.4): 0.33473435
• Log P: 0.8345118
• 摩尔折射率: 83.5685 cm^3
• 极化性: 30.794966 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.58
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2