5-({[2-(ethylamino)pyrimidin-5-yl]formamido}methyl)thiophene-2-carboxylic acid

• ChemBase编号: 771016
• 分子式: C13H14N4O3S
• 平均质量: 306.34026
• 单一同位素质量: 306.07866133
• SMILES: c1(sc(cc1)CNC(=O)c1cnc(nc1)NCC)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H14N4O3S/c1-2-14-13-16-5-8(6-17-13)11(18)15-7-9-3-4-10(21-9)12(19)20/h3-6H,2,7H2,1H3,(H,15,18)(H,19,20)(H,14,16,17)
• InChIKey: DXGZOHLNIIYZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(ethylamino)pyrimidin-5-yl]formamido}methyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({[2-(ethylamino)pyrimidin-5-yl]formamido}methyl)thiophene-2-carboxylic acid
• 别名: 5-[({[2-(ethylamino)-5-pyrimidinyl]carbonyl}amino)methyl]-2-thiophenecarboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.14
• 极化表面积: 104.21 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.3492677
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0887105
• LogD (pH = 7.4): -2.358373
• Log P: 0.8680053
• 摩尔折射率: 80.1286 cm^3
• 极化性: 28.776346 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6