dimethyl({2-[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]ethyl})amine

• ChemBase ID: 650716
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c1(c2n(nc1)cccn2)c1cc(c2nn(cc2)CCN(C)C)ccc1
• Canonical SMILES: CN(CCn1ccc(n1)c1cccc(c1)c1cnn2c1nccc2)C
• InChI: InChI=1S/C19H20N6/c1-23(2)11-12-24-10-7-18(22-24)16-6-3-5-15(13-16)17-14-21-25-9-4-8-20-19(17)25/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: RDJXDSSSGLBIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]ethyl})amine
• IUPAC Traditional name: dimethyl({2-[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)pyrazol-1-yl]ethyl})amine
• Synonyms: N,N-dimethyl-2-[3-(3-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)-1H-pyrazol-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24670401
• LogD (pH = 7.4): 1.4582678
• Log P: 2.7797782
• Molar Refractivity: 120.5965 cm^3
• Polarizability: 39.986904 Å^3
• Polar Surface Area: 51.25 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: 3.33
• LOG S: -3.46
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 5