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

• ChemBase编号: 672309
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H24N4O2/c1-13-15(14(2)22-19(25)21-13)9-10-18(24)23-12-6-4-8-17(23)16-7-3-5-11-20-16/h3,5,7,11,17H,4,6,8-10,12H2,1-2H3,(H,21,22,25)
• InChIKey: IDFJWCAFPVMEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-[3-oxo-3-(2-pyridin-2-ylpiperidin-1-yl)propyl]pyrimidin-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): 2.0467374
• LogD (pH = 7.4): 2.0608346
• Log P: 2.061018
• 摩尔折射率: 95.1772 cm^3
• 极化性: 36.58775 Å^3
• 极化表面积: 79.21 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: 1
• Log P: -0.03
• LOG S: -1.67
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4