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

• ChemBase编号: 559638
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cnc(nc2)Nc2ccccc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)Nc1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H20N4O3S/c1-2-21(15-8-9-25(23,24)12-15)16(22)13-10-18-17(19-11-13)20-14-6-4-3-5-7-14/h3-7,10-11,15H,2,8-9,12H2,1H3,(H,18,19,20)
• InChIKey: WTMXWJWJNNCVON-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-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.809221
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60332596
• LogD (pH = 7.4): 0.60332954
• Log P: 0.60333127
• 摩尔折射率: 95.3259 cm^3
• 极化性: 36.64341 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.75
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5