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

• ChemBase ID: 605853
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: c12c(CN(c3nc(nc(c3)OC(C)C)N)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN6O/c1-12(2)27-18-7-17(23-19(21)24-18)25-10-14-8-22-26(16(14)11-25)9-13-3-5-15(20)6-4-13/h3-8,12H,9-11H2,1-2H3,(H2,21,23,24)
• InChIKey: CYNLSZFSUXMVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.331852
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3014617
• LogD (pH = 7.4): 3.415765
• Log P: 3.503003
• Molar Refractivity: 114.832 cm^3
• Polarizability: 37.41447 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.37
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5