1-(5-chloropyridin-2-yl)-4-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine

• ChemBase ID: 520036
• Molecular Formular: C17H19ClN6O
• Molecular Mass: 358.82536
• Monoisotopic Mass: 358.13088694
• SMILES: n12c(cc(nc1ccn2)COC)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: COCc1cc(N2CCN(CC2)c2ccc(cn2)Cl)n2c(n1)ccn2
• InChI: InChI=1S/C17H19ClN6O/c1-25-12-14-10-17(24-16(21-14)4-5-20-24)23-8-6-22(7-9-23)15-3-2-13(18)11-19-15/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: VUQJETPUDMIWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine
• Synonyms: 7-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4943786
• LogD (pH = 7.4): 2.5262034
• Log P: 2.5266256
• Molar Refractivity: 108.0104 cm^3
• Polarizability: 36.275276 Å^3
• Polar Surface Area: 58.79 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: 1.74
• LOG S: -3.3
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 4