3,5-dimethyl-1-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-3-yl]-1H-pyrazole

• ChemBase ID: 519390
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-16-13-17(2)28(25-16)19-9-12-26(14-19)15-20-21(18-7-4-3-5-8-18)24-22-23-10-6-11-27(20)22/h3-8,10-11,13,19H,9,12,14-15H2,1-2H3
• InChIKey: POQKUBZWLBFZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-3-yl]-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-3-yl]pyrazole
• Synonyms: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-phenylimidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.73867357
• LogD (pH = 7.4): 0.995381
• Log P: 2.2104828
• Molar Refractivity: 123.2742 cm^3
• Polarizability: 43.23601 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: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -3.28
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 4