2-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 334900
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12c(CN(c3nc(cc(n3)C)C3CCC3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C16H21N5O/c1-11-7-14(12-3-2-4-12)19-16(18-11)20-9-13-8-17-21(5-6-22)15(13)10-20/h7-8,12,22H,2-6,9-10H2,1H3
• InChIKey: NJACYEFWWKDJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4111167
• LogD (pH = 7.4): 1.4565188
• Log P: 1.4571302
• Molar Refractivity: 96.5205 cm^3
• Polarizability: 31.586845 Å^3
• Polar Surface Area: 67.07 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: 1.63
• LOG S: -2.77
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4