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

• ChemBase ID: 320033
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H19N5O2/c1-11-16(13-6-7-20-8-12(13)9-21-11)10-22-19(26)17-14-4-2-3-5-15(14)18(25)24-23-17/h2-5,9,20H,6-8,10H2,1H3,(H,22,26)(H,24,25)
• InChIKey: LBPQHEQGKSVSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.814494
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.580896
• LogD (pH = 7.4): -1.0485568
• Log P: 0.3607002
• Molar Refractivity: 98.1149 cm^3
• Polarizability: 36.581547 Å^3
• Polar Surface Area: 95.48 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: 0.08
• LOG S: -1.83
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3