N-{[7-(2,4-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 373698
• Molecular Formular: C23H26F2N4O2
• Molecular Mass: 428.4749464
• Monoisotopic Mass: 428.20238253
• SMILES: C(=O)(c1c(cc(cc1)F)F)N1Cc2c(c(CNC(=O)CN3CCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C23H26F2N4O2/c1-15-20(12-27-22(30)14-28-7-2-3-8-28)18-6-9-29(13-16(18)11-26-15)23(31)19-5-4-17(24)10-21(19)25/h4-5,10-11H,2-3,6-9,12-14H2,1H3,(H,27,30)
• InChIKey: XSHOMSJSMQHYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2,4-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{[7-(2,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-{[7-(2,4-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83618593
• LogD (pH = 7.4): 0.97790736
• Log P: 1.4766124
• Molar Refractivity: 114.6066 cm^3
• Polarizability: 42.69205 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -4.16
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5