N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase ID: 762605
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCCN1C(=O)CCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)CCCN1CCCC1=O
• InChI: InChI=1S/C22H34N4O2/c1-21(2,3)20-23-14-15-16(12-22(4,5)13-17(15)25-20)24-18(27)8-6-10-26-11-7-9-19(26)28/h14,16H,6-13H2,1-5H3,(H,24,27)
• InChIKey: HKOKNBKNPGQBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-4-(2-oxopyrrolidin-1-yl)butanamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-4-(2-oxo-1-pyrrolidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.366097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.720742
• LogD (pH = 7.4): 2.7211468
• Log P: 2.721152
• Molar Refractivity: 109.7979 cm^3
• Polarizability: 42.490177 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.41
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6