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

• ChemBase ID: 593847
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: c12nc([nH]c1cnn2C)C(CN1CCOCC1)(C)C
• Canonical SMILES: Cn1ncc2c1nc([nH]2)C(CN1CCOCC1)(C)C
• InChI: InChI=1S/C13H21N5O/c1-13(2,9-18-4-6-19-7-5-18)12-15-10-8-14-17(3)11(10)16-12/h8H,4-7,9H2,1-3H3,(H,15,16)
• InChIKey: CFWCMGNYRDSZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.999161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6620652
• LogD (pH = 7.4): 0.6979724
• Log P: 0.830453
• Molar Refractivity: 84.7931 cm^3
• Polarizability: 28.692526 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -1.06
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3