2-(dimethylamino)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 450523
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(nc(nc2)N(C)C)C)C=C1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H16N4O3S/c1-8-10(6-13-12(14-8)16(2)3)11(17)15-9-4-5-20(18,19)7-9/h4-6,9H,7H2,1-3H3,(H,15,17)
• InChIKey: ZGZYBBZXCKOQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.175832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8624881
• LogD (pH = 7.4): -0.8615123
• Log P: -0.8614997
• 摩尔折射率: 76.1246 cm^3
• 极化性: 28.63521 Å^3
• 极化表面积: 92.26 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: 1
• Log P: -0.07
• LOG S: -2.61
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3