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

• ChemBase ID: 526418
• Molecular Formular: C22H21N5OS
• Molecular Mass: 403.50004
• Monoisotopic Mass: 403.14668132
• SMILES: c1(ncsc1)C(=O)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1cscn1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C22H21N5OS/c28-22(19-14-29-15-25-19)24-13-20-26-18-11-5-4-10-17(18)21(27-20)23-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,14-15H,6,9,12-13H2,(H,24,28)(H,23,26,27)
• InChIKey: OUUYJDYQLQCWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.173633
• LogD (pH = 7.4): 4.1848373
• Log P: 4.184982
• Molar Refractivity: 116.2112 cm^3
• Polarizability: 44.2809 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: 4.5
• LOG S: -6.59
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8