6-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 672015
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)N2CCC(c3nc([nH]c(=O)c3)C)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-13-15(17-9-23-13)16(22)20-6-4-11(5-7-20)12-8-14(21)19-10(2)18-12/h8-9,11H,3-7H2,1-2H3,(H,18,19,21)
• InChIKey: WWBUWNAMTMISKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04558637
• LogD (pH = 7.4): -0.050476834
• Log P: -0.04551812
• 摩尔折射率: 85.6421 cm^3
• 极化性: 31.48515 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.09
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3