N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 632072
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H27N5O/c1-21(2,3)20-23-12-13-16(10-22(4,5)11-17(13)27-20)26-19(28)18-24-14-8-6-7-9-15(14)25-18/h6-9,12,16H,10-11H2,1-5H3,(H,24,25)(H,26,28)
• InChIKey: AWBZRJBRQXUGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3213086
• LogD (pH = 7.4): 4.308076
• Log P: 4.3220835
• Molar Refractivity: 108.8062 cm^3
• Polarizability: 42.82689 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.8
• LOG S: -5.2
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3