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

• ChemBase ID: 407987
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: n1c(c2c(nc1CNC(=O)C1CC=CCC1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(C1CCC=CC1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H28N4O/c30-25(20-13-5-2-6-14-20)27-18-23-28-22-16-8-7-15-21(22)24(29-23)26-17-9-12-19-10-3-1-4-11-19/h1-5,7-8,10-11,15-16,20H,6,9,12-14,17-18H2,(H,27,30)(H,26,28,29)
• InChIKey: HYQFAJMOAWDTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.407271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.180022
• LogD (pH = 7.4): 5.1912575
• Log P: 5.191403
• Molar Refractivity: 123.0231 cm^3
• Polarizability: 47.244484 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.71
• LOG S: -6.64
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8