3-[4-(dimethylamino)phenyl]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

• ChemBase ID: 409250
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H28N4O/c1-15-20(19-10-11-22-12-17(19)13-23-15)14-24-21(26)9-6-16-4-7-18(8-5-16)25(2)3/h4-5,7-8,13,22H,6,9-12,14H2,1-3H3,(H,24,26)
• InChIKey: WGYRCMPSUOZEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.679809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3139523
• LogD (pH = 7.4): 0.31869212
• Log P: 1.8167483
• Molar Refractivity: 106.7189 cm^3
• Polarizability: 40.42785 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.13
• LOG S: -1.44
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6