4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine

• ChemBase ID: 681912
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CCn2c(ncc2)C)CC1)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)CCn2ccnc2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H28N6/c1-14-13-19(26-20(22-14)15(2)16(3)23-26)25-10-6-18(7-11-25)5-9-24-12-8-21-17(24)4/h8,12-13,18H,5-7,9-11H2,1-4H3
• InChIKey: HEVBRHRHJGXTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC Traditional name: 4-[2-(2-methylimidazol-1-yl)ethyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• Synonyms: 2,3,5-trimethyl-7-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4786025
• LogD (pH = 7.4): 2.2467573
• Log P: 2.4918382
• Molar Refractivity: 114.9889 cm^3
• Polarizability: 39.060585 Å^3
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.57
• LOG S: -3.96
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 4