1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 574531
• Molecular Formular: C14H19N7O
• Molecular Mass: 301.34696
• Monoisotopic Mass: 301.16510826
• SMILES: N1(C(=O)CCn2nnnc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CCn1cnnn1
• InChI: InChI=1S/C14H19N7O/c1-14(2,3)13-15-6-10-7-20(8-11(10)17-13)12(22)4-5-21-9-16-18-19-21/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: OXVYNVHSTSJSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 2-tert-butyl-6-[3-(1H-tetrazol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6806835
• LogD (pH = 7.4): 0.68071914
• Log P: 0.68071955
• Molar Refractivity: 93.5703 cm^3
• Polarizability: 30.228281 Å^3
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.42
• LOG S: -2.35
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 4