2-{5-[6-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)pyridin-2-yl]thiophen-3-yl}acetic acid

• ChemBase ID: 649536
• Molecular Formular: C18H15N3O3S
• Molecular Mass: 353.395
• Monoisotopic Mass: 353.08341236
• SMILES: c1(c2c(c(nc(c3scc(c3)CC(=O)O)c2)N)C#N)oc(c(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1oc(c(c1)C)C)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H15N3O3S/c1-9-3-15(24-10(9)2)12-6-14(21-18(20)13(12)7-19)16-4-11(8-25-16)5-17(22)23/h3-4,6,8H,5H2,1-2H3,(H2,20,21)(H,22,23)
• InChIKey: ZWOOXGZFVIIGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[6-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• IUPAC Traditional name: {5-[6-amino-5-cyano-4-(4,5-dimethylfuran-2-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• Synonyms: {5-[6-amino-5-cyano-4-(4,5-dimethyl-2-furyl)pyridin-2-yl]-3-thienyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1055503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8367403
• LogD (pH = 7.4): 0.14990558
• Log P: 3.2456279
• Molar Refractivity: 95.3163 cm^3
• Polarizability: 37.556854 Å^3
• Polar Surface Area: 113.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.97
• LOG S: -5.04
• Polar Surface Area: 113.14 Å^2
• Rotatable Bonds: 4