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

• ChemBase编号: 609045
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C2CN(C(=O)CCc3c(nc(nc3C)O)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H27N5O2/c1-4-23-11-9-20-18(23)15-6-5-10-24(12-15)17(25)8-7-16-13(2)21-19(26)22-14(16)3/h9,11,15H,4-8,10,12H2,1-3H3,(H,21,22,26)
• InChIKey: HVLFRAGXKNYIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7522835
• LogD (pH = 7.4): 1.3920592
• Log P: 1.4211113
• 摩尔折射率: 100.0394 cm^3
• 极化性: 37.91789 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.78
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5