N,1-dimethyl-6-propyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 682709
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c12c(nc(nc1N(Cc1c(n3nccc3)cccc1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2ccccc2n2cccn2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H23N7/c1-4-8-18-23-19(16-13-22-26(3)20(16)24-18)25(2)14-15-9-5-6-10-17(15)27-12-7-11-21-27/h5-7,9-13H,4,8,14H2,1-3H3
• InChIKey: UFNHJLKMZNBAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-6-propyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1-dimethyl-6-propyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1-dimethyl-6-propyl-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8662834
• LogD (pH = 7.4): 3.9633882
• Log P: 3.9647796
• Molar Refractivity: 119.4747 cm^3
• Polarizability: 40.89534 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.13
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6