N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxamide

• ChemBase ID: 484916
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)Cc2c(CC1)nccc2
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C21H23N5O2/c1-2-4-17-11-18(28-25-17)13-24-21(27)15-6-7-20(23-12-15)26-10-8-19-16(14-26)5-3-9-22-19/h3,5-7,9,11-12H,2,4,8,10,13-14H2,1H3,(H,24,27)
• InChIKey: MSWCPSSITZMFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-(7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2641535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1530635
• LogD (pH = 7.4): 2.3907905
• Log P: 2.394398
• Molar Refractivity: 107.5573 cm^3
• Polarizability: 39.687138 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -2.68
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6