diethyl({[3-(3-phenylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase ID: 591187
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCNC(C1)c1ccccc1)CC
• InChI: InChI=1S/C22H28N6O/c1-3-26(4-2)14-17-12-24-21-19(13-25-28(21)15-17)22(29)27-11-10-23-20(16-27)18-8-6-5-7-9-18/h5-9,12-13,15,20,23H,3-4,10-11,14,16H2,1-2H3
• InChIKey: ZBPAUWOFNIUQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({[3-(3-phenylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC Traditional name: diethyl({[3-(3-phenylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• Synonyms: N-ethyl-N-({3-[(3-phenylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.676584
• LogD (pH = 7.4): 0.57374656
• Log P: 1.8542895
• Molar Refractivity: 125.7235 cm^3
• Polarizability: 43.714893 Å^3
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -3.06
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 6