1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase ID: 393168
• Molecular Formular: C13H17N7O
• Molecular Mass: 287.32038
• Monoisotopic Mass: 287.1494582
• SMILES: N1(C(=O)Cn2nncn2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cn1nncn1)C
• InChI: InChI=1S/C13H17N7O/c1-9(2)3-12-14-4-10-5-19(6-11(10)17-12)13(21)7-20-16-8-15-18-20/h4,8-9H,3,5-7H2,1-2H3
• InChIKey: MRXFSPAEJSIOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(1,2,3,4-tetrazol-2-yl)ethanone
• Synonyms: 2-isobutyl-6-(2H-tetrazol-2-ylacetyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5541884
• LogD (pH = 7.4): 0.55425483
• Log P: 0.5542557
• Molar Refractivity: 88.6355 cm^3
• Polarizability: 28.389694 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: 0.36
• LOG S: -1.6
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 4