2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 352304
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1c(nccc1)O
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cccnc1O)CCNC2
• InChI: InChI=1S/C16H18N4O2/c1-10-14(12-4-6-17-7-11(12)8-19-10)9-20-16(22)13-3-2-5-18-15(13)21/h2-3,5,8,17H,4,6-7,9H2,1H3,(H,18,21)(H,20,22)
• InChIKey: PDRZQCUXMMOYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyridine-3-carboxamide
• Synonyms: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.062273
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.019629
• LogD (pH = 7.4): -0.4855511
• Log P: 0.7247254
• Molar Refractivity: 83.7754 cm^3
• Polarizability: 31.421469 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.05
• LOG S: -1.34
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3