5-[6-amino-5-cyano-4-(3,4-dihydroxyphenyl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 440938
• Molecular Formular: C19H16N4O4
• Molecular Mass: 364.35474
• Monoisotopic Mass: 364.11715501
• SMILES: c1(c(c([nH]c1C)c1nc(c(c(c1)c1cc(c(cc1)O)O)C#N)N)C)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C19H16N4O4/c1-8-16(19(26)27)9(2)22-17(8)13-6-11(12(7-20)18(21)23-13)10-3-4-14(24)15(25)5-10/h3-6,22,24-25H,1-2H3,(H2,21,23)(H,26,27)
• InChIKey: IXNXEOHNBSUJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-amino-5-cyano-4-(3,4-dihydroxyphenyl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-[6-amino-5-cyano-4-(3,4-dihydroxyphenyl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-[6-amino-5-cyano-4-(3,4-dihydroxyphenyl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3077197
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.50712174
• LogD (pH = 7.4): -0.6761296
• Log P: 2.4088652
• Molar Refractivity: 100.5822 cm^3
• Polarizability: 39.06428 Å^3
• Polar Surface Area: 156.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 5
• Log P: 2.7
• LOG S: -3.85
• Polar Surface Area: 156.25 Å^2