3-(3-fluorophenyl)-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazole

• ChemBase ID: 689491
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C20H20FN5O/c1-12(2)6-18-22-8-14-10-26(11-17(14)24-18)20(27)16-9-23-25-19(16)13-4-3-5-15(21)7-13/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,23,25)
• InChIKey: HEMZZRLZQUHRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-pyrazole
• Synonyms: 6-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.491335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.321332
• LogD (pH = 7.4): 3.3210764
• Log P: 3.3214264
• Molar Refractivity: 101.308 cm^3
• Polarizability: 38.62204 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.81
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4