N2-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase ID: 615494
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: c12c(c(nc(n1)CCC)NCCNc1ncccc1C)cnn2C
• Canonical SMILES: CCCc1nc(NCCNc2ncccc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H23N7/c1-4-6-14-22-16(13-11-21-24(3)17(13)23-14)20-10-9-19-15-12(2)7-5-8-18-15/h5,7-8,11H,4,6,9-10H2,1-3H3,(H,18,19)(H,20,22,23)
• InChIKey: AOCXHOXMBMEUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• Synonyms: N-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.649422
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4999446
• LogD (pH = 7.4): 2.6698143
• Log P: 2.8425994
• Molar Refractivity: 109.7462 cm^3
• Polarizability: 35.819412 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -4.29
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 7