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

• ChemBase ID: 320178
• Molecular Formular: C17H17ClFN3O
• Molecular Mass: 333.7877832
• Monoisotopic Mass: 333.10441808
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C17H17ClFN3O/c1-10(2)5-16-20-7-12-8-22(9-15(12)21-16)17(23)11-3-4-14(19)13(18)6-11/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: HZRNQMNSCZQRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5343397
• LogD (pH = 7.4): 3.5344062
• Log P: 3.534407
• Molar Refractivity: 87.6612 cm^3
• Polarizability: 32.812454 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -3.42
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3