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

• ChemBase ID: 507378
• Molecular Formular: C16H11N3O3S
• Molecular Mass: 325.34184
• Monoisotopic Mass: 325.05211223
• SMILES: c1(c(cc(nc1N)c1scc(c1)CC(=O)O)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccco1)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C16H11N3O3S/c17-7-11-10(13-2-1-3-22-13)6-12(19-16(11)18)14-4-9(8-23-14)5-15(20)21/h1-4,6,8H,5H2,(H2,18,19)(H,20,21)
• InChIKey: AOKUDENDLMYDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.103559
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1219524
• LogD (pH = 7.4): -0.5642731
• Log P: 2.5326452
• Molar Refractivity: 85.1254 cm^3
• Polarizability: 34.032475 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: 3.05
• LOG S: -4.05
• Polar Surface Area: 113.14 Å^2
• Rotatable Bonds: 4