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

• ChemBase ID: 357114
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1c2c(ncc1)cccc2
• Canonical SMILES: O=C(c1ccnc2c1cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20N4O/c1-13-18(15-6-8-21-10-14(15)11-23-13)12-24-20(25)17-7-9-22-19-5-3-2-4-16(17)19/h2-5,7,9,11,21H,6,8,10,12H2,1H3,(H,24,25)
• InChIKey: WDIZNEWBXSTANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5881176
• LogD (pH = 7.4): -0.054986976
• Log P: 1.441625
• Molar Refractivity: 97.5592 cm^3
• Polarizability: 38.34035 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -1.35
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3