N-methyl-4-[({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]benzamide

• ChemBase ID: 470509
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12c(c(nc(n1)CCC)NCc1ccc(C(=O)NC)cc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ccc(cc2)C(=O)NC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6O/c1-4-5-15-22-16(14-11-21-24(3)17(14)23-15)20-10-12-6-8-13(9-7-12)18(25)19-2/h6-9,11H,4-5,10H2,1-3H3,(H,19,25)(H,20,22,23)
• InChIKey: FZQNRYLDVYUKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]benzamide
• IUPAC Traditional name: N-methyl-4-[({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]benzamide
• Synonyms: N-methyl-4-{[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.850403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2035484
• LogD (pH = 7.4): 2.3359628
• Log P: 2.3379447
• Molar Refractivity: 110.8533 cm^3
• Polarizability: 36.641678 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -2.99
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6