6-(3,5-difluoro-4-methoxybenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 357409
• Molecular Formular: C18H19F2N3O2
• Molecular Mass: 347.3591664
• Monoisotopic Mass: 347.1445333
• SMILES: N1(C(=O)c2cc(c(c(c2)F)OC)F)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C18H19F2N3O2/c1-10(2)4-16-21-7-12-8-23(9-15(12)22-16)18(24)11-5-13(19)17(25-3)14(20)6-11/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: NRUUDXVJRYRKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-difluoro-4-methoxybenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-(3,5-difluoro-4-methoxybenzoyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 6-(3,5-difluoro-4-methoxybenzoyl)-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9210382
• LogD (pH = 7.4): 2.9211047
• Log P: 2.9211054
• Molar Refractivity: 89.536 cm^3
• Polarizability: 33.15612 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -3.38
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4