2-(5-amino-4H-1,2,4-triazol-3-yl)-N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

• ChemBase ID: 725587
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: [nH]1c(nnc1N)CC(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(Cc1nnc([nH]1)N)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H27N7O/c1-17(2,3)15-20-9-10-11(7-18(4,5)8-12(10)22-15)21-14(26)6-13-23-16(19)25-24-13/h9,11H,6-8H2,1-5H3,(H,21,26)(H3,19,23,24,25)
• InChIKey: RKUWSKQQGJHPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-4H-1,2,4-triazol-3-yl)-N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• IUPAC Traditional name: 2-(5-amino-4H-1,2,4-triazol-3-yl)-N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)acetamide
• Synonyms: 2-(5-amino-4H-1,2,4-triazol-3-yl)-N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.509481
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7394298
• LogD (pH = 7.4): 1.7386705
• Log P: 1.7415859
• Molar Refractivity: 101.2918 cm^3
• Polarizability: 37.649326 Å^3
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.55
• LOG S: -3.13
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 4