N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 835529
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCN1C(=O)CCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)CCN1CCCC1=O
• InChI: InChI=1S/C21H32N4O2/c1-20(2,3)19-22-13-14-15(11-21(4,5)12-16(14)24-19)23-17(26)8-10-25-9-6-7-18(25)27/h13,15H,6-12H2,1-5H3,(H,23,26)
• InChIKey: GFIBYYBTGKEAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-3-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-(2-oxo-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4464424
• LogD (pH = 7.4): 2.4468472
• Log P: 2.4468524
• Molar Refractivity: 105.0429 cm^3
• Polarizability: 40.650967 Å^3
• Polar Surface Area: 75.19 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: 2.42
• LOG S: -4.0
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5