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

• ChemBase ID: 415528
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H31N5O/c1-7-8-13-9-15(26-25-13)18(27)23-16-10-21(5,6)11-17-14(16)12-22-19(24-17)20(2,3)4/h9,12,16H,7-8,10-11H2,1-6H3,(H,23,27)(H,25,26)
• InChIKey: VCADTGFOXGCKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0533605
• LogD (pH = 7.4): 4.052192
• Log P: 4.0539155
• Molar Refractivity: 107.8028 cm^3
• Polarizability: 40.75334 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: 2.74
• LOG S: -4.23
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5