2-chloro-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyridine-3-carboxamide

• ChemBase ID: 82447
• Molecular Formular: C16H13ClN4O
• Molecular Mass: 312.75362
• Monoisotopic Mass: 312.07778874
• SMILES: n1c(ccc2c1nc(cc2C)C)NC(=O)c1c(nccc1)Cl
• Canonical SMILES: Cc1cc(C)c2c(n1)nc(cc2)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C16H13ClN4O/c1-9-8-10(2)19-15-11(9)5-6-13(20-15)21-16(22)12-4-3-7-18-14(12)17/h3-8H,1-2H3,(H,19,20,21,22)
• InChIKey: OETFSDWMHWZALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyridine-3-carboxamide
• Synonyms: N3-(5,7-dimethyl[1,8]naphthyridin-2-yl)-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00103273
• PubChem SID: 162069566
• PubChem CID: 2778573

CALCULATED PROPERTIES

• Acid pKa: 9.128908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1757157
• LogD (pH = 7.4): 3.1682858
• Log P: 3.175916
• Molar Refractivity: 88.5841 cm^3
• Polarizability: 32.56484 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true