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

• ChemBase编号: 584530
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CCC(c2c(cn[nH]2)CC)CC1)C)O
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H27N5O2/c1-4-14-11-20-23-18(14)15-7-9-24(10-8-15)17(25)6-5-16-12(2)21-19(26)22-13(16)3/h11,15H,4-10H2,1-3H3,(H,20,23)(H,21,22,26)
• InChIKey: GCUOHUYLXUYZMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.360468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.785689
• LogD (pH = 7.4): 1.7858313
• Log P: 1.7858336
• 摩尔折射率: 101.4261 cm^3
• 极化性: 37.914402 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 0.53
• LOG S: -2.26
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5