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

• ChemBase ID: 628159
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-13(2)8-14-9-16(27-26-14)19(28)24-17-10-22(6,7)11-18-15(17)12-23-20(25-18)21(3,4)5/h9,12-13,17H,8,10-11H2,1-7H3,(H,24,28)(H,26,27)
• InChIKey: RIYPXKSKBSCHJB-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-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.773993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3612967
• LogD (pH = 7.4): 4.3600593
• Log P: 4.361846
• Molar Refractivity: 112.3514 cm^3
• Polarizability: 42.593826 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -4.63
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5