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

• ChemBase编号: 407104
• 分子式: C15H17N3O3S2
• 平均质量: 351.44378
• 单一同位素质量: 351.07113342
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cnc(nc2)c2sccc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)c1cccs1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H17N3O3S2/c1-2-18(12-5-7-23(20,21)10-12)15(19)11-8-16-14(17-9-11)13-4-3-6-22-13/h3-4,6,8-9,12H,2,5,7,10H2,1H3
• InChIKey: WXGNXZZWTUAZSY-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-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-(2-thienyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48234287
• LogD (pH = 7.4): 0.4823431
• Log P: 0.4823431
• 摩尔折射率: 99.1947 cm^3
• 极化性: 34.88405 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.69
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4