3-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-1,2,4-triazole

• ChemBase ID: 687522
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H20N6O/c1-19(2,3)18-20-8-12-9-25(10-15(12)23-18)17(26)14-7-5-4-6-13(14)16-21-11-22-24-16/h4-8,11H,9-10H2,1-3H3,(H,21,22,24)
• InChIKey: QVHFGWPXSSFMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-1,2,4-triazole
• Synonyms: 2-tert-butyl-6-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.821846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.216168
• LogD (pH = 7.4): 3.200612
• Log P: 3.2164464
• Molar Refractivity: 110.8385 cm^3
• Polarizability: 37.407154 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.27
• LOG S: -2.82
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3