6-[4-(thiomorpholine-4-sulfonyl)phenyl]quinazolin-4-amine

• ChemBase ID: 771617
• Molecular Formular: C18H18N4O2S2
• Molecular Mass: 386.49112
• Monoisotopic Mass: 386.08711784
• SMILES: S(=O)(=O)(N1CCSCC1)c1ccc(c2cc3c(ncnc3cc2)N)cc1
• Canonical SMILES: Nc1ncnc2c1cc(cc2)c1ccc(cc1)S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C18H18N4O2S2/c19-18-16-11-14(3-6-17(16)20-12-21-18)13-1-4-15(5-2-13)26(23,24)22-7-9-25-10-8-22/h1-6,11-12H,7-10H2,(H2,19,20,21)
• InChIKey: BWQQQZYGTCZXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(thiomorpholine-4-sulfonyl)phenyl]quinazolin-4-amine
• IUPAC Traditional name: 6-[4-(thiomorpholine-4-sulfonyl)phenyl]quinazolin-4-amine
• Synonyms: 6-[4-(thiomorpholin-4-ylsulfonyl)phenyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1522415
• LogD (pH = 7.4): 2.2509406
• Log P: 2.252361
• Molar Refractivity: 106.262 cm^3
• Polarizability: 43.10733 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.95
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 2