N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)cyclohex-3-ene-1-carboxamide

• ChemBase ID: 477302
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)C1CC=CCC1)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1nc(CNC(=O)C2CCC=CC2)nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-2-29(18-19-11-5-3-6-12-19)24-21-15-9-10-16-22(21)27-23(28-24)17-26-25(30)20-13-7-4-8-14-20/h3-7,9-12,15-16,20H,2,8,13-14,17-18H2,1H3,(H,26,30)
• InChIKey: KZQJKLWWFIFZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)cyclohex-3-ene-1-carboxamide
• Synonyms: N-({4-[benzyl(ethyl)amino]-2-quinazolinyl}methyl)-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.489986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4844604
• LogD (pH = 7.4): 5.492338
• Log P: 5.4924397
• Molar Refractivity: 122.6505 cm^3
• Polarizability: 47.320118 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.63
• LOG S: -5.73
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6