1-methyl-3-(naphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 5924
• Molecular Formular: C16H13N5
• Molecular Mass: 275.30792
• Monoisotopic Mass: 275.11709544
• SMILES: c1(N)c2c(ncn1)n(C)nc2c1cc2c(cc1)cccc2
• Canonical SMILES: Nc1ncnc2c1c(nn2C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)
• InChIKey: UOKGZPYGRJDACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(naphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-3-(naphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• PubChem SID: 160969349; 99444771
• PubChem CID: 24905144

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.711699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5615584
• LogD (pH = 7.4): 2.58703
• Log P: 2.6520195
• Molar Refractivity: 94.1343 cm^3
• Polarizability: 33.658195 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.58
• LOG S: -3.75
• Solubility (Water): 4.94e-02 g/l

DETAILS

DrugBank - DB08300

Drug information: experimental