N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 357798
• Molecular Formular: C17H24N6OS
• Molecular Mass: 360.47706
• Monoisotopic Mass: 360.17323042
• SMILES: c12c(c(nc(n1)COC)NCC(c1c(ccs1)C)N(C)C)cnn2C
• Canonical SMILES: COCc1nc(NCC(c2sccc2C)N(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H24N6OS/c1-11-6-7-25-15(11)13(22(2)3)9-18-16-12-8-19-23(4)17(12)21-14(20-16)10-24-5/h6-8,13H,9-10H2,1-5H3,(H,18,20,21)
• InChIKey: FHDCASKDDPGESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N~2~-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N~1~,N~1~-dimethyl-1-(3-methyl-2-thienyl)-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.673063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5906202
• LogD (pH = 7.4): 1.1494086
• Log P: 2.4983885
• Molar Refractivity: 113.7241 cm^3
• Polarizability: 38.366863 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -2.56
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 7