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

• ChemBase ID: 415478
• Molecular Formular: C11H13N5S2
• Molecular Mass: 279.38442
• Monoisotopic Mass: 279.06123744
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C11H13N5S2/c1-6-5-17-8(13-6)4-12-11-14-10-9(18-11)7(2)15-16(10)3/h5H,4H2,1-3H3,(H,12,14)
• InChIKey: VEALGXVRUUHECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4279008
• LogD (pH = 7.4): 1.4285365
• Log P: 1.4285455
• Molar Refractivity: 84.2323 cm^3
• Polarizability: 27.450191 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.11714

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.5
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3