N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 361591
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(C(=O)NCc2c3c(cnc2C)CNCC3)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H18N4O2/c1-10-14(13-4-5-17-6-12(13)8-18-10)9-20-16(22)11-2-3-15(21)19-7-11/h2-3,7-8,17H,4-6,9H2,1H3,(H,19,21)(H,20,22)
• InChIKey: ZUZGRLOPCVFAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9234927
• LogD (pH = 7.4): -2.3910904
• Log P: -1.0138623
• Molar Refractivity: 84.3682 cm^3
• Polarizability: 31.534843 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.596628

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.7
• LOG S: 0.07
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3