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

• ChemBase ID: 832232
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C(=O)NC2c3c(nc(nc3)N3CCOCC3)CC(C2)(C)C)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)C
• InChI: InChI=1S/C21H28N4O3/c1-13-9-15(14(2)28-13)19(26)23-17-10-21(3,4)11-18-16(17)12-22-20(24-18)25-5-7-27-8-6-25/h9,12,17H,5-8,10-11H2,1-4H3,(H,23,26)
• InChIKey: PZJCZUGCEIHEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569499
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4012475
• LogD (pH = 7.4): 2.4059374
• Log P: 2.4059975
• Molar Refractivity: 108.3536 cm^3
• Polarizability: 40.107502 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -5.67
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3