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

• ChemBase ID: 862891
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H25N5O/c24-7-6-23-17-13-22(12-16(17)10-21-23)11-14-8-19-18(20-9-14)15-4-2-1-3-5-15/h8-10,15,24H,1-7,11-13H2
• InChIKey: UJBZRYCWAATCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3316504
• LogD (pH = 7.4): 1.4703674
• Log P: 1.4724563
• Molar Refractivity: 105.332 cm^3
• Polarizability: 35.720074 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -1.87
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5