N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 484375
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H31N5O/c1-8-14-12(2)17(26-25-14)18(27)23-15-9-21(6,7)10-16-13(15)11-22-19(24-16)20(3,4)5/h11,15H,8-10H2,1-7H3,(H,23,27)(H,25,26)
• InChIKey: RQEJBQPVRSXFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.785377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.132958
• LogD (pH = 7.4): 4.133459
• Log P: 4.133483
• Molar Refractivity: 108.243 cm^3
• Polarizability: 40.67693 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -4.17
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4