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

• ChemBase ID: 526446
• Molecular Formular: C17H12N4O2S
• Molecular Mass: 336.36778
• Monoisotopic Mass: 336.06809664
• SMILES: c1(c(nc(c2scc(c2)CC(=O)O)cc1c1ccncc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccncc1)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C17H12N4O2S/c18-8-13-12(11-1-3-20-4-2-11)7-14(21-17(13)19)15-5-10(9-24-15)6-16(22)23/h1-5,7,9H,6H2,(H2,19,21)(H,22,23)
• InChIKey: CEJYGRVOUSQJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.992288
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9046327
• LogD (pH = 7.4): -0.7761824
• Log P: 1.5620034
• Molar Refractivity: 90.5776 cm^3
• Polarizability: 36.257244 Å^3
• Polar Surface Area: 112.89 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: 2.35
• LOG S: -3.53
• Polar Surface Area: 112.89 Å^2
• Rotatable Bonds: 4