3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 333888
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H23N5O2/c1-11-14(12(2)20-17(24)19-11)5-6-16(23)22-9-3-4-13(10-22)15-7-8-18-21-15/h7-8,13H,3-6,9-10H2,1-2H3,(H,18,21)(H,19,20,24)
• InChIKey: OAFYATQSNZRCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}pyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.146688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.86923385
• LogD (pH = 7.4): 0.8693974
• Log P: 0.86940026
• 摩尔折射率: 91.6851 cm^3
• 极化性: 34.318882 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.53
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4