N-[3-(4-ethoxyphenyl)propyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 675158
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCCCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CCCNC(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C20H21N3O4/c1-2-27-15-9-7-14(8-10-15)5-3-11-21-19(25)16-13-22-18-17(24)6-4-12-23(18)20(16)26/h4,6-10,12-13,24H,2-3,5,11H2,1H3,(H,21,25)
• InChIKey: CUTAECHCOMUIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-ethoxyphenyl)propyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[3-(4-ethoxyphenyl)propyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[3-(4-ethoxyphenyl)propyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.468516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9520113
• LogD (pH = 7.4): 1.9483659
• Log P: 1.9520582
• 摩尔折射率: 102.8701 cm^3
• 极化性: 38.384857 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.46
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7