N4-[(5-methylthiophen-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 564721
• Molecular Formular: C11H12N6S
• Molecular Mass: 260.31818
• Monoisotopic Mass: 260.08441541
• SMILES: n1c2c(c(nc1N)NCc1sc(cc1)C)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2ccc(s2)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C11H12N6S/c1-6-2-3-7(18-6)4-13-9-8-5-14-17-10(8)16-11(12)15-9/h2-3,5H,4H2,1H3,(H4,12,13,14,15,16,17)
• InChIKey: AJMRDCNIYCCSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(5-methylthiophen-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(5-methylthiophen-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-[(5-methyl-2-thienyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9514475
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9362726
• LogD (pH = 7.4): 1.9274931
• Log P: 1.9405704
• Molar Refractivity: 74.4025 cm^3
• Polarizability: 26.33613 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.41
• LOG S: -3.16
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3