4-tert-butyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase ID: 566519
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H27N3O/c1-14-19(18-9-10-22-11-16(18)12-23-14)13-24-20(25)15-5-7-17(8-6-15)21(2,3)4/h5-8,12,22H,9-11,13H2,1-4H3,(H,24,25)
• InChIKey: IHDWAAPAEJFVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.1998166
• LogD (pH = 7.4): 1.332426
• Log P: 2.8290267
• Molar Refractivity: 102.3038 cm^3
• Polarizability: 38.995266 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.083821
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.79
• LOG S: -2.74
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2