N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 820590
• Molecular Formular: C24H24FN5OS
• Molecular Mass: 449.5436632
• Monoisotopic Mass: 449.16855963
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1c(ncs1)C)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H24FN5OS/c1-15-6-5-8-18-23(15)29-21(13-26-22(31)11-10-20-16(2)28-14-32-20)30-24(18)27-12-17-7-3-4-9-19(17)25/h3-9,14H,10-13H2,1-2H3,(H,26,31)(H,27,29,30)
• InChIKey: QHGLXMVGFDOYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.613453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.6094146
• LogD (pH = 7.4): 4.621007
• Log P: 4.621159
• Molar Refractivity: 125.6668 cm^3
• Polarizability: 47.73243 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: 3.67
• LOG S: -6.95
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8