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

• ChemBase ID: 567661
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c12c(CN(c3c(c(ncn3)Oc3c(nccc3)C)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C18H20N6O2/c1-12-17(23-9-14-8-22-24(6-7-25)15(14)10-23)20-11-21-18(12)26-16-4-3-5-19-13(16)2/h3-5,8,11,25H,6-7,9-10H2,1-2H3
• InChIKey: FNFUSKVWYAWDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394797
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1414917
• LogD (pH = 7.4): 1.4028953
• Log P: 1.4075602
• Molar Refractivity: 109.7349 cm^3
• Polarizability: 36.24121 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -3.22
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5