1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 491029
• Molecular Formular: C12H14N6S
• Molecular Mass: 274.34476
• Monoisotopic Mass: 274.10006548
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C12H14N6S/c1-7-4-14-9(5-13-7)6-15-12-16-11-10(19-12)8(2)17-18(11)3/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: DKPDMQJVJHFMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.449579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34219757
• LogD (pH = 7.4): 0.34270644
• Log P: 0.3427133
• Molar Refractivity: 84.8609 cm^3
• Polarizability: 27.856411 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -1.98
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3