N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 743698
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c12c(c(nc(n1)C)NCc1c(nc(cc1C)C)OC)cnn2C
• Canonical SMILES: COc1nc(C)cc(c1CNc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C16H20N6O/c1-9-6-10(2)19-16(23-5)12(9)7-17-14-13-8-18-22(4)15(13)21-11(3)20-14/h6,8H,7H2,1-5H3,(H,17,20,21)
• InChIKey: ZDOCPGFCCXDYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.514874
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9250914
• LogD (pH = 7.4): 2.1489801
• Log P: 2.1525347
• Molar Refractivity: 101.9028 cm^3
• Polarizability: 33.441757 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -3.08
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4