2-ethyl-6-methyl-5-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 543759
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-3-17-21-13(2)16(19(25)22-17)11-18(24)23-9-6-14(7-10-23)26-15-5-4-8-20-12-15/h4-5,8,12,14H,3,6-7,9-11H2,1-2H3,(H,21,22,25)
• InChIKey: HKIJJJRRFBDFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-5-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-6-methyl-5-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2-ethyl-6-methyl-5-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07998286
• LogD (pH = 7.4): -0.01881235
• Log P: -0.011649705
• 摩尔折射率: 97.8621 cm^3
• 极化性: 37.35766 Å^3
• 极化表面积: 83.89 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: 1.56
• LOG S: -3.13
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5