5-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 648898
• Molecular Formular: C10H12N8S
• Molecular Mass: 276.32088
• Monoisotopic Mass: 276.09056342
• SMILES: c12c(c(nc(n1)C)NCc1sc(nn1)N)cnn2C
• Canonical SMILES: Cc1nc(NCc2nnc(s2)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C10H12N8S/c1-5-14-8(6-3-13-18(2)9(6)15-5)12-4-7-16-17-10(11)19-7/h3H,4H2,1-2H3,(H2,11,17)(H,12,14,15)
• InChIKey: CLOSGWZVMPXRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.127623
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.334397
• LogD (pH = 7.4): -0.14507848
• Log P: -0.14203492
• Molar Refractivity: 86.4822 cm^3
• Polarizability: 26.430294 Å^3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.37
• LOG S: -2.15
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 3