N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 603804
• 分子式: C15H17N3O5S
• 平均质量: 351.37758
• 单一同位素质量: 351.08889166
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc2n(c1=O)cccc2O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H17N3O5S/c1-2-17(10-5-7-24(22,23)9-10)14(20)11-8-16-13-12(19)4-3-6-18(13)15(11)21/h3-4,6,8,10,19H,2,5,7,9H2,1H3
• InChIKey: MTQRLUGDEYHTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.383392
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.344271
• LogD (pH = 7.4): -1.3487015
• Log P: -1.3442138
• 摩尔折射率: 87.886 cm^3
• 极化性: 33.524628 Å^3
• 极化表面积: 107.35 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: 6
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.61
• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 3