5-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 498877
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c12c(N3Cc4c(OCCC3)c(OC)ccc4)nc(nc1n(nc2)C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C18H21N5O2/c1-12-20-17-14(10-19-22(17)2)18(21-12)23-8-5-9-25-16-13(11-23)6-4-7-15(16)24-3/h4,6-7,10H,5,8-9,11H2,1-3H3
• InChIKey: QEIQYTYEAOUJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2681277
• LogD (pH = 7.4): 2.4065425
• Log P: 2.4086292
• Molar Refractivity: 107.7079 cm^3
• Polarizability: 36.281025 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.11
• LOG S: -2.62
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 2