N,1-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 464611
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c12c(nc(nc1N(Cc1cc(n[nH]1)c1ccccc1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2[nH]nc(c2)c2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H23N7/c1-4-8-18-22-19(16-12-21-27(3)20(16)23-18)26(2)13-15-11-17(25-24-15)14-9-6-5-7-10-14/h5-7,9-12H,4,8,13H2,1-3H3,(H,24,25)
• InChIKey: YUMONOYCVVACNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1-dimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.115756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.101161
• LogD (pH = 7.4): 4.1959577
• Log P: 4.1973114
• Molar Refractivity: 119.4421 cm^3
• Polarizability: 41.58578 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.98
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6