1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 604130
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n12c(cc(nc1ccn2)COC)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: COCc1cc(N2CCCN(CC2)Cc2cccnc2)n2c(n1)ccn2
• InChI: InChI=1S/C19H24N6O/c1-26-15-17-12-19(25-18(22-17)5-7-21-25)24-9-3-8-23(10-11-24)14-16-4-2-6-20-13-16/h2,4-7,12-13H,3,8-11,14-15H2,1H3
• InChIKey: AIRGSXWVOIIYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 5-(methoxymethyl)-7-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3668982
• LogD (pH = 7.4): 0.40666667
• Log P: 1.2214361
• Molar Refractivity: 111.8716 cm^3
• Polarizability: 38.431667 Å^3
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.42
• LOG S: 0.18
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 5