2-(4-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase ID: 358796
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: c1(c2c(nc(n1)CN1CCN(CC1)CCO)ccc(c2)C)N1CCSCC1
• Canonical SMILES: OCCN1CCN(CC1)Cc1nc2ccc(cc2c(n1)N1CCSCC1)C
• InChI: InChI=1S/C20H29N5OS/c1-16-2-3-18-17(14-16)20(25-9-12-27-13-10-25)22-19(21-18)15-24-6-4-23(5-7-24)8-11-26/h2-3,14,26H,4-13,15H2,1H3
• InChIKey: CRRFOCSLQJEOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperazin-1-yl)ethanol
• Synonyms: 2-(4-{[6-methyl-4-(4-thiomorpholinyl)-2-quinazolinyl]methyl}-1-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5126211
• LogD (pH = 7.4): 2.1979766
• Log P: 2.6086056
• Molar Refractivity: 114.3397 cm^3
• Polarizability: 44.491306 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -2.57
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5