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

• ChemBase ID: 483654
• Molecular Formular: C19H21FN6
• Molecular Mass: 352.4086432
• Monoisotopic Mass: 352.18117292
• SMILES: c12c(CN(c3cc(ncn3)NC(C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CC(Nc1ncnc(c1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN6/c1-13(2)24-18-7-19(22-12-21-18)25-10-15-8-23-26(17(15)11-25)9-14-3-5-16(20)6-4-14/h3-8,12-13H,9-11H2,1-2H3,(H,21,22,24)
• InChIKey: RGRNVTRWVPMVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.937756
• LogD (pH = 7.4): 3.1559808
• Log P: 3.2835922
• Molar Refractivity: 113.9162 cm^3
• Polarizability: 36.70475 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -4.73
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5