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

• ChemBase ID: 507599
• Molecular Formular: C14H19N7O
• Molecular Mass: 301.34696
• Monoisotopic Mass: 301.16510826
• SMILES: N1(C(=O)CCn2nnnc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C14H19N7O/c1-10(2)5-13-15-6-11-7-20(8-12(11)17-13)14(22)3-4-21-9-16-18-19-21/h6,9-10H,3-5,7-8H2,1-2H3
• InChIKey: XMZAHNLGVIECLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methylpropyl)-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-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 2-isobutyl-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): 0.28224638
• LogD (pH = 7.4): 0.28231302
• Log P: 0.28231385
• Molar Refractivity: 93.6444 cm^3
• Polarizability: 30.228924 Å^3
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.24
• LOG S: -2.5
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 5