1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 482518
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2ncccc2)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCCN(CC2)Cc2ccccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H28N6/c1-4-18-14-20(27-21(23-18)16(2)17(3)24-27)26-11-7-10-25(12-13-26)15-19-8-5-6-9-22-19/h5-6,8-9,14H,4,7,10-13,15H2,1-3H3
• InChIKey: JCXIZEUINOEMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 5-ethyl-2,3-dimethyl-7-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8897327
• LogD (pH = 7.4): 2.5011597
• Log P: 2.822357
• Molar Refractivity: 119.1556 cm^3
• Polarizability: 41.190464 Å^3
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -1.77
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 4