4-(2-{1-cyclohexyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methylpropyl)morpholine

• ChemBase ID: 710356
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c12c([nH]c(n1)C(CN1CCOCC1)(C)C)c(nn2C1CCCCC1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)C(CN1CCOCC1)(C)C)C1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-14-16-17(24(22-14)15-7-5-4-6-8-15)21-18(20-16)19(2,3)13-23-9-11-25-12-10-23/h15H,4-13H2,1-3H3,(H,20,21)
• InChIKey: JEMAKLVPMXTDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-cyclohexyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methylpropyl)morpholine
• IUPAC Traditional name: 4-(2-{1-cyclohexyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methylpropyl)morpholine
• Synonyms: 1-cyclohexyl-5-[1,1-dimethyl-2-(4-morpholinyl)ethyl]-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.863269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2706739
• LogD (pH = 7.4): 2.6285083
• Log P: 2.7610936
• Molar Refractivity: 110.3988 cm^3
• Polarizability: 38.930256 Å^3
• Polar Surface Area: 58.97 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: 3.41
• LOG S: -3.62
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4