1-(3-phenylpropyl)-4-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase ID: 440639
• Molecular Formular: C22H30N6
• Molecular Mass: 378.5138
• Monoisotopic Mass: 378.25319499
• SMILES: c12c(c(nc(n2)C)N2CCN(CCC2)CCCc2ccccc2)c(nn1C)C
• Canonical SMILES: Cc1nc(N2CCCN(CC2)CCCc2ccccc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C22H30N6/c1-17-20-21(26(3)25-17)23-18(2)24-22(20)28-14-8-13-27(15-16-28)12-7-11-19-9-5-4-6-10-19/h4-6,9-10H,7-8,11-16H2,1-3H3
• InChIKey: FYBNNOURUUXHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepane
• Synonyms: 1,3,6-trimethyl-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26065078
• LogD (pH = 7.4): 1.7647552
• Log P: 3.6969316
• Molar Refractivity: 126.7481 cm^3
• Polarizability: 43.675957 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -5.03
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5