1-methyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 701406
• Molecular Formular: C19H22N8
• Molecular Mass: 362.43158
• Monoisotopic Mass: 362.19674274
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NC(c1n(cnn1)C)C)cnn2C
• Canonical SMILES: CC(c1nncn1C)Nc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C19H22N8/c1-13(18-25-20-12-26(18)2)22-17-15-11-21-27(3)19(15)24-16(23-17)10-9-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,22,23,24)
• InChIKey: CQALQGIWZNFACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.012039
• LogD (pH = 7.4): 2.1389453
• Log P: 2.1408315
• Molar Refractivity: 118.8618 cm^3
• Polarizability: 39.184227 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.31
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6