2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N-methylpyrimidin-4-amine

• ChemBase ID: 533721
• Molecular Formular: C17H17FN6
• Molecular Mass: 324.3554832
• Monoisotopic Mass: 324.14987279
• SMILES: c12c(CN(c3nc(ccn3)NC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CNc1ccnc(n1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN6/c1-19-16-6-7-20-17(22-16)23-10-13-8-21-24(15(13)11-23)9-12-2-4-14(18)5-3-12/h2-8H,9-11H2,1H3,(H,19,20,22)
• InChIKey: VTITXFNEXQEHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N-methylpyrimidin-4-amine
• Synonyms: 2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.415927
• LogD (pH = 7.4): 2.4662564
• Log P: 2.5945377
• Molar Refractivity: 104.3813 cm^3
• Polarizability: 33.038 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.13
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4