(3S,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 536725
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(N2C[C@@H]([C@](CC2)(O)C)O)ncc(c1N(C)C)C
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C13H22N4O2/c1-9-7-14-12(15-11(9)16(3)4)17-6-5-13(2,19)10(18)8-17/h7,10,18-19H,5-6,8H2,1-4H3/t10-,13-/m0/s1
• InChIKey: CABXQTFPIOETTD-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10057523
• LogD (pH = 7.4): 0.8789796
• Log P: 0.9608297
• 摩尔折射率: 76.3398 cm^3
• 极化性: 27.850067 Å^3
• 极化表面积: 72.72 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: 1.83
• LOG S: -2.71
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 2