2-{methyl[1-(pyrimidin-4-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 458063
• 分子式: C15H18N4O4S2
• 平均质量: 382.45782
• 单一同位素质量: 382.07694708
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N(C(c1ncncc1)C)C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C15H18N4O4S2/c1-9(11-4-6-17-8-18-11)19(2)25(22,23)15-13(14(20)21)10-3-5-16-7-12(10)24-15/h4,6,8-9,16H,3,5,7H2,1-2H3,(H,20,21)
• InChIKey: YADPLOFYEMLUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[1-(pyrimidin-4-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{methyl[1-(pyrimidin-4-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[methyl(1-pyrimidin-4-ylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8491774
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6584163
• LogD (pH = 7.4): -1.747152
• Log P: -1.6592712
• 摩尔折射率: 93.1215 cm^3
• 极化性: 36.345406 Å^3
• 极化表面积: 112.49 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: 7
• 质子供体: 2
• Log P: -0.58
• LOG S: -1.49
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4