1-methyl-4-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane

• ChemBase ID: 752509
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c12c(nc(nc1N1CCN(CCC1)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CN1CCCN(CC1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H26N6/c1-24-11-6-12-26(14-13-24)20-17-15-21-25(2)19(17)22-18(23-20)10-9-16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3
• InChIKey: BCWPMKLBGAOIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• IUPAC Traditional name: 1-methyl-4-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• Synonyms: 1-methyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3506334
• LogD (pH = 7.4): 2.1335676
• Log P: 3.3021805
• Molar Refractivity: 117.5109 cm^3
• Polarizability: 40.067684 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -2.3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4