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

• ChemBase ID: 666425
• Molecular Formular: C16H15FN6
• Molecular Mass: 310.3289032
• Monoisotopic Mass: 310.13422273
• SMILES: c12c(CN(c3nc(ncc3)N)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ccnc(n1)N
• InChI: InChI=1S/C16H15FN6/c17-13-3-1-11(2-4-13)8-23-14-10-22(9-12(14)7-20-23)15-5-6-19-16(18)21-15/h1-7H,8-10H2,(H2,18,19,21)
• InChIKey: JUBQXUGBDFFDBN-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}pyrimidin-2-amine
• IUPAC Traditional name: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidin-2-amine
• Synonyms: 4-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.22
• LOG S: -2.5
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.0053295
• LogD (pH = 7.4): 2.0809526
• Log P: 2.2928336
• Molar Refractivity: 98.8879 cm^3
• Polarizability: 31.204409 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.815693
• H Acceptors: 5
• H Donor: 1