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

• ChemBase ID: 463789
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H22N4O2/c1-10-6-15(18(24)22-11(10)2)17(23)21-9-16-12(3)20-8-13-7-19-5-4-14(13)16/h6,8,19H,4-5,7,9H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: BCZXVCFRLSMXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.006801
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3260498
• LogD (pH = 7.4): -1.7937459
• Log P: -0.29731938
• Molar Refractivity: 94.5444 cm^3
• Polarizability: 35.21238 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.53
• LOG S: -1.14
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3