N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 555309
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2cnc(nc2)Nc2ccccc2)C)CC1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H20N4O3S/c1-21(15-7-9-25(23,24)10-8-15)16(22)13-11-18-17(19-12-13)20-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10H2,1H3,(H,18,19,20)
• InChIKey: JQHRHTTWFNIWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.812416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30647773
• LogD (pH = 7.4): 0.30648133
• Log P: 0.30648303
• 摩尔折射率: 95.8563 cm^3
• 极化性: 36.643444 Å^3
• 极化表面积: 92.26 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: 1
• Log P: -0.64
• LOG S: -2.59
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4