2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide

• ChemBase ID: 126043
• Molecular Formular: C19H17N5O2S
• Molecular Mass: 379.43558
• Monoisotopic Mass: 379.11029581
• SMILES: N#Cc1c(SCC(=O)N)nc(N)c(C#N)c1c1ccc(cc1)OCC1CC1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)OCC1CC1)C#N)SCC(=O)N
• InChI: InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)
• InChIKey: ZTYHZMAZUWOXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide
• IUPAC Traditional name: 2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide
• Synonyms: BAY 60–6583; BAY 60–6583

Database IDs

• CAS Number: 910487-58-0
• PubChem SID: 162220384
• PubChem CID: 11717831
• Chemspider ID: 9892551
• Wikipedia Title: BAY_60–6583

CALCULATED PROPERTIES

• Acid pKa: 13.648421
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0858102
• LogD (pH = 7.4): 2.0858104
• Log P: 2.0858102
• Molar Refractivity: 105.0264 cm^3
• Polarizability: 40.458458 Å^3
• Polar Surface Area: 138.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true