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

• ChemBase ID: 841808
• Molecular Formular: C23H22N4OS
• Molecular Mass: 402.51198
• Monoisotopic Mass: 402.15143234
• SMILES: n1c(c2c(nc1CNC(=O)c1sccc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1cccs1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C23H22N4OS/c28-23(20-13-7-15-29-20)25-16-21-26-19-12-5-4-11-18(19)22(27-21)24-14-6-10-17-8-2-1-3-9-17/h1-5,7-9,11-13,15H,6,10,14,16H2,(H,25,28)(H,24,26,27)
• InChIKey: GXYQBICEGPAMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.143288
• LogD (pH = 7.4): 5.1545086
• Log P: 5.154654
• Molar Refractivity: 118.2647 cm^3
• Polarizability: 45.16916 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: 4.88
• LOG S: -7.19
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8