2-{5-[2-(phenylamino)pyrimidine-5-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 762336
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c12c(CN(C(=O)c3cnc(nc3)Nc3ccccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H18N6O2/c25-7-6-24-16-12-23(11-14(16)10-21-24)17(26)13-8-19-18(20-9-13)22-15-4-2-1-3-5-15/h1-5,8-10,25H,6-7,11-12H2,(H,19,20,22)
• InChIKey: OLJFOQAMOJFQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(phenylamino)pyrimidine-5-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-(phenylamino)pyrimidine-5-carbonyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[(2-anilino-5-pyrimidinyl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.803378
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.599843
• LogD (pH = 7.4): 0.5998969
• Log P: 0.5998993
• Molar Refractivity: 108.2667 cm^3
• Polarizability: 35.71247 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.15
• LOG S: -2.08
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5