N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 731898
• 分子式: C15H17N3O4S2
• 平均质量: 367.44318
• 单一同位素质量: 367.06604804
• SMILES: S1(=O)(=O)CC(N(C(=O)c2c(nc(nc2)c2sccc2)O)CC)CC1
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccs1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H17N3O4S2/c1-2-18(10-5-7-24(21,22)9-10)15(20)11-8-16-13(17-14(11)19)12-4-3-6-23-12/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,16,17,19)
• InChIKey: DZYAIRJWZSODCV-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-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.664135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4792645
• LogD (pH = 7.4): 1.4790379
• Log P: 1.4792676
• 摩尔折射率: 101.4891 cm^3
• 极化性: 35.539265 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.81
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 4