2-ethyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-(propan-2-yl)piperazine

• ChemBase ID: 546302
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c12c(cnn1cc(cn2)CN1CC(N(CC1)C(C)C)CC)c1ccccc1
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H29N5/c1-4-20-16-25(10-11-26(20)17(2)3)14-18-12-23-22-21(13-24-27(22)15-18)19-8-6-5-7-9-19/h5-9,12-13,15,17,20H,4,10-11,14,16H2,1-3H3
• InChIKey: MBMGDFNTQRWZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 2-ethyl-1-isopropyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• Synonyms: 6-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5622281
• LogD (pH = 7.4): 2.118375
• Log P: 3.8011947
• Molar Refractivity: 121.6128 cm^3
• Polarizability: 44.15004 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -2.47
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 5