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

• ChemBase ID: 847049
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H19N7O/c1-18(2,3)17-19-8-13-9-24(10-15(13)21-17)16(26)12-4-6-14(7-5-12)25-11-20-22-23-25/h4-8,11H,9-10H2,1-3H3
• InChIKey: GDWRNIWEMKBALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.186885
• LogD (pH = 7.4): 2.1869206
• Log P: 2.1869211
• Molar Refractivity: 99.5008 cm^3
• Polarizability: 36.544434 Å^3
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.34
• LOG S: -2.77
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 3