3-[(dimethylamino)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 843287
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(N2CC(CN(C)C)(O)CCC2)c(c(ncn1)C)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)c1ncnc(c1C)C)C
• InChI: InChI=1S/C14H24N4O/c1-11-12(2)15-10-16-13(11)18-7-5-6-14(19,9-18)8-17(3)4/h10,19H,5-9H2,1-4H3
• InChIKey: BMMDVSMWCYLUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0256195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5886009
• LogD (pH = 7.4): -0.5919516
• Log P: 1.1149042
• 摩尔折射率: 78.5093 cm^3
• 极化性: 29.35223 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.71
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3