2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-5-methoxy-4H-pyran-4-one

• ChemBase编号: 400875
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H19N3O5/c1-10-18-12(6-16(22)19-10)11-4-3-5-20(8-11)17(23)14-7-13(21)15(24-2)9-25-14/h6-7,9,11H,3-5,8H2,1-2H3,(H,18,19,22)
• InChIKey: OXGBIWYHHUOCHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-5-methoxypyran-4-one
• 别名: 2-{[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2255445
• LogD (pH = 7.4): 1.2255452
• Log P: 1.225556
• 摩尔折射率: 91.3918 cm^3
• 极化性: 33.831684 Å^3
• 极化表面积: 101.85 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: 7
• 质子供体: 1
• Log P: -1.72
• LOG S: -1.56
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 3