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

• ChemBase编号: 494939
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H24N4O3/c1-13-16(14(2)23-20(27)22-13)8-9-18(25)24-11-5-6-15(12-24)19(26)17-7-3-4-10-21-17/h3-4,7,10,15H,5-6,8-9,11-12H2,1-2H3,(H,22,23,27)
• InChIKey: ITSZMFZFCKVXPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 13.360506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5612522
• LogD (pH = 7.4): 1.56185
• Log P: 1.561858
• 摩尔折射率: 100.8725 cm^3
• 极化性: 38.50953 Å^3
• 极化表面积: 96.28 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: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.21
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 5