N-{2-[ethyl(3-methylphenyl)amino]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 776306
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: n1n(c2c(c1C)c(ncn2)NCCN(c1cc(ccc1)C)CC)C
• Canonical SMILES: CCN(c1cccc(c1)C)CCNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C18H24N6/c1-5-24(15-8-6-7-13(2)11-15)10-9-19-17-16-14(3)22-23(4)18(16)21-12-20-17/h6-8,11-12H,5,9-10H2,1-4H3,(H,19,20,21)
• InChIKey: SPWXBGIUGGJIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: (1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl){2-[ethyl(3-methylphenyl)amino]ethyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.277802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8965201
• LogD (pH = 7.4): 2.8056989
• Log P: 2.8425353
• Molar Refractivity: 111.3122 cm^3
• Polarizability: 36.72051 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -4.65
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6