N2-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 752926
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCCNc1cnccc1
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCCNc1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H22N6/c1-15-16(2)26-27-20(24-12-11-23-18-9-6-10-22-14-18)13-19(25-21(15)27)17-7-4-3-5-8-17/h3-10,13-14,23-24H,11-12H2,1-2H3
• InChIKey: WUJWLVWUCRULFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: (2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)[2-(3-pyridinylamino)ethyl]amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6728446
• LogD (pH = 7.4): 2.944346
• Log P: 2.9497356
• Molar Refractivity: 119.7435 cm^3
• Polarizability: 41.543713 Å^3
• Polar Surface Area: 67.14 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -4.05
• Polar Surface Area: 67.14 Å^2