N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 582284
• Molecular Formular: C22H21N5OS
• Molecular Mass: 403.50004
• Monoisotopic Mass: 403.14668132
• SMILES: n1c(c2c(nc1CNC(=O)c1scnc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1cncs1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C22H21N5OS/c28-22(19-13-23-15-29-19)25-14-20-26-18-11-5-4-10-17(18)21(27-20)24-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,13,15H,6,9,12,14H2,(H,25,28)(H,24,26,27)
• InChIKey: JVOIMMURFMVCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.376142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.960098
• LogD (pH = 7.4): 3.9713163
• Log P: 3.9714656
• Molar Refractivity: 116.3673 cm^3
• Polarizability: 44.28587 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.15
• LOG S: -6.56
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8