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

• ChemBase编号: 669552
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CCC(CC1)Oc1cnccc1)C)O
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H24N4O3/c1-13-17(14(2)22-19(25)21-13)5-6-18(24)23-10-7-15(8-11-23)26-16-4-3-9-20-12-16/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H,21,22,25)
• InChIKey: JFYBHEMWVNBWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-oxo-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propyl}pyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7767137
• LogD (pH = 7.4): 0.8440136
• Log P: 0.84496176
• 摩尔折射率: 97.1837 cm^3
• 极化性: 37.28743 Å^3
• 极化表面积: 88.44 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: -3.13
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5