1-(furan-2-carbonyl)-4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase ID: 415369
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c12c(nc(nc1N1CCN(C(=O)c3occc3)CCC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCCN(CC2)C(=O)c2ccco2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H24N6O2/c1-3-6-16-21-17-14(13-20-23(17)2)18(22-16)24-8-5-9-25(11-10-24)19(26)15-7-4-12-27-15/h4,7,12-13H,3,5-6,8-11H2,1-2H3
• InChIKey: PHSZBDBGFNVKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepane
• Synonyms: 4-[4-(2-furoyl)-1,4-diazepan-1-yl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1447163
• LogD (pH = 7.4): 2.2419424
• Log P: 2.2433355
• Molar Refractivity: 114.7485 cm^3
• Polarizability: 38.34189 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.63
• LOG S: -3.88
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4