1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 854323
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H30N4O3/c1-12-16(13(2)20-18(25)19-12)5-6-17(24)22-9-14(8-21(3)4)7-15(10-22)11-23/h14-15,23H,5-11H2,1-4H3,(H,19,20,25)/t14-,15+/m1/s1
• InChIKey: NVXFJJDAEUILJL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.362056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4748814
• LogD (pH = 7.4): -2.186652
• Log P: -0.090762496
• 摩尔折射率: 97.8282 cm^3
• 极化性: 37.422787 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 2
• Log P: -1.75
• LOG S: -2.58
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6