1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 636542
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c12c(nc(nc1N1CCN(Cc3sccc3)CCC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCCN(CC2)Cc2cccs2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N6S/c1-13-19-16-15(11-18-21(16)2)17(20-13)23-7-4-6-22(8-9-23)12-14-5-3-10-24-14/h3,5,10-11H,4,6-9,12H2,1-2H3
• InChIKey: TVUDRJYZUXCPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1,6-dimethyl-4-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.39414597
• LogD (pH = 7.4): 1.3580079
• Log P: 2.7127624
• Molar Refractivity: 109.6905 cm^3
• Polarizability: 36.9454 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -3.31
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3