2-(morpholin-4-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)propanamide

• ChemBase ID: 514086
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n1c(c2c(nc1CNC(=O)C(N1CCOCC1)C)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(C(N1CCOCC1)C)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H31N5O2/c1-19(30-14-16-32-17-15-30)25(31)27-18-23-28-22-12-6-5-11-21(22)24(29-23)26-13-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,19H,7,10,13-18H2,1H3,(H,27,31)(H,26,28,29)
• InChIKey: FRLNPWPFEJCKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)propanamide
• IUPAC Traditional name: 2-(morpholin-4-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)propanamide
• Synonyms: 2-(4-morpholinyl)-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.001005
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.333549
• LogD (pH = 7.4): 3.6308064
• Log P: 3.6361947
• Molar Refractivity: 127.7017 cm^3
• Polarizability: 49.67074 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.84
• LOG S: -4.37
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 9