N-[(3-chlorophenyl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 514873
• Molecular Formular: C15H16ClN5
• Molecular Mass: 301.77404
• Monoisotopic Mass: 301.10942322
• SMILES: c12c(n(nc1C)C)ncnc2N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CN(c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C15H16ClN5/c1-10-13-14(17-9-18-15(13)21(3)19-10)20(2)8-11-5-4-6-12(16)7-11/h4-7,9H,8H2,1-3H3
• InChIKey: SFUHSHPFVBQXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N,1,3-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(3-chlorobenzyl)-N,1,3-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2572072
• LogD (pH = 7.4): 2.999114
• Log P: 3.0263247
• Molar Refractivity: 96.657 cm^3
• Polarizability: 31.98942 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -4.16
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3