N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(methylsulfanyl)propanamide

• ChemBase ID: 698424
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: c1(nc2c(C(NC(=O)CCSC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CSCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2S/c1-18(2)10-14(20-16(23)4-9-25-3)13-12-19-17(21-15(13)11-18)22-5-7-24-8-6-22/h12,14H,4-11H2,1-3H3,(H,20,23)
• InChIKey: WCDPNEGOJNGFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-3-(methylsulfanyl)propanamide
• Synonyms: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.216327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0658474
• LogD (pH = 7.4): 2.070538
• Log P: 2.0705984
• Molar Refractivity: 101.9515 cm^3
• Polarizability: 38.896095 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -4.66
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4