3-hydroxy-4-[(2-hydroxyethyl)[(4-{[(2-methoxyphenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 473174
• Molecular Formular: C24H30N4O5S
• Molecular Mass: 486.5838
• Monoisotopic Mass: 486.19369108
• SMILES: S1(=O)(=O)CC(C(C1)O)N(Cc1nc(c2c(n1)c(ccc2)C)NCc1c(OC)cccc1)CCO
• Canonical SMILES: OCCN(C1CS(=O)(=O)CC1O)Cc1nc(NCc2ccccc2OC)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H30N4O5S/c1-16-6-5-8-18-23(16)26-22(13-28(10-11-29)19-14-34(31,32)15-20(19)30)27-24(18)25-12-17-7-3-4-9-21(17)33-2/h3-9,19-20,29-30H,10-15H2,1-2H3,(H,25,26,27)
• InChIKey: NLKCZGQMEALICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[(2-hydroxyethyl)[(4-{[(2-methoxyphenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydroxy-4-[(2-hydroxyethyl)[(4-{[(2-methoxyphenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]amino]-1λ^6-thiolane-1,1-dione
• Synonyms: 4-[(2-hydroxyethyl)({4-[(2-methoxybenzyl)amino]-8-methyl-2-quinazolinyl}methyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7067375
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.472197
• LogD (pH = 7.4): 1.4951051
• Log P: 1.4954053
• Molar Refractivity: 131.005 cm^3
• Polarizability: 52.005554 Å^3
• Polar Surface Area: 124.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 1.89
• LOG S: -2.53
• Polar Surface Area: 124.88 Å^2
• Rotatable Bonds: 8