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

• ChemBase ID: 498073
• Molecular Formular: C13H14N4O5S2
• Molecular Mass: 370.40406
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(6-hydroxypyrimidin-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(6-hydroxypyrimidin-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[(6-hydroxypyrimidin-4-yl)methyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.840083
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.1599715
• LogD (pH = 7.4): -2.2615376
• Log P: -2.1606662
• Molar Refractivity: 86.0253 cm^3
• Polarizability: 33.38053 Å^3
• Polar Surface Area: 141.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 4
• Log P: -2.2
• LOG S: -0.02
• Polar Surface Area: 141.51 Å^2
• Rotatable Bonds: 4