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

• ChemBase编号: 438979
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1cnc2n(c1=O)cccc2O)C
• InChI: InChI=1S/C15H19N3O5S/c1-10(2)9-24(22,23)7-5-16-14(20)11-8-17-13-12(19)4-3-6-18(13)15(11)21/h3-4,6,8,10,19H,5,7,9H2,1-2H3,(H,16,20)
• InChIKey: IWFWQFRBRIDULP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.262098
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6286717
• LogD (pH = 7.4): -0.6345203
• Log P: -0.6285966
• 摩尔折射率: 89.4183 cm^3
• 极化性: 34.23334 Å^3
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.51
• 极化表面积: 117.84 Å^2
• 可自由旋转的化学键: 6