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

• ChemBase ID: 501953
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(nc2c(C(NC(=O)CCC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c1-4-5-16(23)20-14-10-18(2,3)11-15-13(14)12-19-17(21-15)22-6-8-24-9-7-22/h12,14H,4-11H2,1-3H3,(H,20,23)
• InChIKey: HUWLKZAYMSVOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1528087
• LogD (pH = 7.4): 2.1574993
• Log P: 2.1575596
• Molar Refractivity: 94.0982 cm^3
• Polarizability: 35.831856 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -4.19
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2