3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 505197
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: S1(=O)(=O)CC(C=C1)Nc1nc(c2c(O)cccc2)nc(c1)C
• Canonical SMILES: Cc1cc(NC2C=CS(=O)(=O)C2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C15H15N3O3S/c1-10-8-14(17-11-6-7-22(20,21)9-11)18-15(16-10)12-4-2-3-5-13(12)19/h2-8,11,19H,9H2,1H3,(H,16,17,18)
• InChIKey: CXMGTDKRNNPPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 2-{4-[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.3746467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1977358
• LogD (pH = 7.4): 1.2841339
• Log P: 1.433269
• 摩尔折射率: 95.6742 cm^3
• 极化性: 32.90091 Å^3
• 极化表面积: 92.18 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -0.2
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3