N3-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 645016
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCCCNc1cnccc1
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCCCNc1cccnc1)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-16-17(2)27-28-21(25-13-7-12-24-19-10-6-11-23-15-19)14-20(26-22(16)28)18-8-4-3-5-9-18/h3-6,8-11,14-15,24-25H,7,12-13H2,1-2H3
• InChIKey: OMPRJTVRCJEDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: (2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)[3-(3-pyridinylamino)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7002187
• LogD (pH = 7.4): 3.0033028
• Log P: 3.0096953
• Molar Refractivity: 124.6089 cm^3
• Polarizability: 43.389553 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.5
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 7