1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 645251
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: c12c(nc(nc1N1CCN(c3c(cncc3)C)CCC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCCN(CC2)c2ccncc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N7/c1-4-17-22-18-15(13-21-24(18)3)19(23-17)26-9-5-8-25(10-11-26)16-6-7-20-12-14(16)2/h6-7,12-13H,4-5,8-11H2,1-3H3
• InChIKey: GBALNMGQMVTBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 6-ethyl-1-methyl-4-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.868533
• LogD (pH = 7.4): 2.037644
• Log P: 2.987098
• Molar Refractivity: 116.1977 cm^3
• Polarizability: 38.768887 Å^3
• Polar Surface Area: 62.97 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: 1.16
• LOG S: -2.75
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3