(2S,5R)-2,5-dimethyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine

• ChemBase ID: 591627
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c12c(cnn1cc(cn2)CN1C[C@H](NC[C@@H]1C)C)c1ccccc1
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C19H23N5/c1-14-11-23(15(2)8-20-14)12-16-9-21-19-18(10-22-24(19)13-16)17-6-4-3-5-7-17/h3-7,9-10,13-15,20H,8,11-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: BSWZETXBOIZIES-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R)-2,5-dimethyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• IUPAC Traditional name: (2S,5R)-2,5-dimethyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• Synonyms: 6-{[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6718539
• LogD (pH = 7.4): 0.50854874
• Log P: 2.5388165
• Molar Refractivity: 107.0455 cm^3
• Polarizability: 38.60986 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -1.76
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3