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

• ChemBase ID: 743343
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H25N3O/c1-14-20(19-8-9-22-11-18(19)12-23-14)13-24-21(25)17-7-6-15-4-2-3-5-16(15)10-17/h2-5,12,17,22H,6-11,13H2,1H3,(H,24,25)
• InChIKey: SSTFFPGJYWGXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.488144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7274643
• LogD (pH = 7.4): 0.80477315
• Log P: 2.301386
• Molar Refractivity: 100.1038 cm^3
• Polarizability: 38.56113 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -1.81
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3