4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase ID: 627728
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: c12c(N3CC(OCCC3)CN3CCOCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCOC(C2)CN2CCOCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6O2/c1-3-5-17-21-18-16(12-20-23(18)2)19(22-17)25-6-4-9-27-15(14-25)13-24-7-10-26-11-8-24/h12,15H,3-11,13-14H2,1-2H3
• InChIKey: NCKBWCZDTWVQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• Synonyms: 1-methyl-4-[2-(4-morpholinylmethyl)-1,4-oxazepan-4-yl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.6542745
• LogD (pH = 7.4): 1.7407571
• Log P: 1.7940861
• Molar Refractivity: 117.2041 cm^3
• Polarizability: 40.415474 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.21
• LOG S: -2.05
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5