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

• ChemBase ID: 708278
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(n(nc2C)C)nc(nc1N1Cc2c(OCCC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C19H23N5O2/c1-12-16-18(23(3)22-12)20-13(2)21-19(16)24-9-6-10-26-17-14(11-24)7-5-8-15(17)25-4/h5,7-8H,6,9-11H2,1-4H3
• InChIKey: SBBMSKWKPVJFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5108855
• LogD (pH = 7.4): 2.6079667
• Log P: 2.6093569
• Molar Refractivity: 112.2994 cm^3
• Polarizability: 38.04107 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: 1.57
• LOG S: -5.16
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 2