1,3-dimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 567046
• Molecular Formular: C12H15N7
• Molecular Mass: 257.2944
• Monoisotopic Mass: 257.13889352
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1n[nH]c(c1)C)C
• Canonical SMILES: Cc1[nH]nc(c1)CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C12H15N7/c1-7-4-9(17-16-7)5-13-11-10-8(2)18-19(3)12(10)15-6-14-11/h4,6H,5H2,1-3H3,(H,16,17)(H,13,14,15)
• InChIKey: DRBFPDYVTVLSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3-dimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46853888
• LogD (pH = 7.4): 0.33899993
• Log P: 0.3722316
• Molar Refractivity: 85.9323 cm^3
• Polarizability: 26.868446 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -1.76
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3