1-methyl-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane

• ChemBase ID: 409321
• Molecular Formular: C15H23N5
• Molecular Mass: 273.37662
• Monoisotopic Mass: 273.19534576
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCN(CCC1)C
• Canonical SMILES: CCCc1nc2ccnn2c(c1)N1CCCN(CC1)C
• InChI: InChI=1S/C15H23N5/c1-3-5-13-12-15(20-14(17-13)6-7-16-20)19-9-4-8-18(2)10-11-19/h6-7,12H,3-5,8-11H2,1-2H3
• InChIKey: NWHGVRRHRFIDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• IUPAC Traditional name: 1-methyl-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• Synonyms: 7-(4-methyl-1,4-diazepan-1-yl)-5-propylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.871966
• LogD (pH = 7.4): 0.8724493
• Log P: 2.0338614
• Molar Refractivity: 92.1904 cm^3
• Polarizability: 30.813251 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -2.1
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3