1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase ID: 329561
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c12n(ncc1CN1CCN(c3ncccc3C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H24N6/c1-14-5-4-6-20-18(14)24-9-7-23(8-10-24)13-17-12-21-25-16(3)11-15(2)22-19(17)25/h4-6,11-12H,7-10,13H2,1-3H3
• InChIKey: PDESWMAFJQSSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(3-methylpyridin-2-yl)piperazine
• Synonyms: 5,7-dimethyl-3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.78303784
• LogD (pH = 7.4): 2.4260812
• Log P: 2.5537472
• Molar Refractivity: 111.8039 cm^3
• Polarizability: 37.51555 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.86
• LOG S: -2.23