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

• ChemBase编号: 516603
• 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(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H23N5O2/c1-11-14(12(2)21-17(24)20-11)5-6-15(23)22-9-3-4-13(10-22)16-18-7-8-19-16/h7-8,13H,3-6,9-10H2,1-2H3,(H,18,19)(H,20,21,24)
• InChIKey: LCLJWTGRGZCXKL-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-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 5-{3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.748237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08459922
• LogD (pH = 7.4): 0.79790014
• Log P: 0.8406273
• 摩尔折射率: 90.3941 cm^3
• 极化性: 34.325546 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: -1.16
• LOG S: -1.92
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4