2-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 447692
• Molecular Formular: C22H21N5
• Molecular Mass: 355.43564
• Monoisotopic Mass: 355.1796957
• SMILES: c12c(cnn1cc(cn2)CN1C(c2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)C1CCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H21N5/c1-2-7-18(8-3-1)19-14-25-27-16-17(13-24-22(19)27)15-26-12-6-10-21(26)20-9-4-5-11-23-20/h1-5,7-9,11,13-14,16,21H,6,10,12,15H2
• InChIKey: IDEAFUJRBXJSOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]pyridine
• Synonyms: 3-phenyl-6-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8296014
• LogD (pH = 7.4): 3.2666757
• Log P: 3.447621
• Molar Refractivity: 116.6723 cm^3
• Polarizability: 42.09463 Å^3
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -0.53
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 4