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

• ChemBase编号: 498073
• 分子式: C13H14N4O5S2
• 平均质量: 370.40406
• 单一同位素质量: 370.04056157
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H14N4O5S2/c18-10-3-7(15-6-16-10)4-17-24(21,22)13-11(12(19)20)8-1-2-14-5-9(8)23-13/h3,6,14,17H,1-2,4-5H2,(H,19,20)(H,15,16,18)
• InChIKey: LWTADYKGKLKSAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.840083
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.1599715
• LogD (pH = 7.4): -2.2615376
• Log P: -2.1606662
• 摩尔折射率: 86.0253 cm^3
• 极化性: 33.38053 Å^3
• 极化表面积: 141.51 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: 8
• 质子供体: 4
• Log P: -2.2
• LOG S: -0.02
• 极化表面积: 141.51 Å^2
• 可自由旋转的化学键: 4