N,1,3-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 412607
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: c12c(c(nc(n1)c1cnccc1)N(CCc1c[nH]nc1)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1cccnc1)CCc1c[nH]nc1
• InChI: InChI=1S/C18H20N8/c1-12-15-17(25(2)8-6-13-9-20-21-10-13)22-16(14-5-4-7-19-11-14)23-18(15)26(3)24-12/h4-5,7,9-11H,6,8H2,1-3H3,(H,20,21)
• InChIKey: AGNPARAQYQFHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1,3-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1,3-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.512662
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2764723
• LogD (pH = 7.4): 2.2927957
• Log P: 2.2930074
• Molar Refractivity: 123.5488 cm^3
• Polarizability: 38.080196 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.02
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 5