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

• ChemBase ID: 657954
• Molecular Formular: C11H13N5S2
• Molecular Mass: 279.38442
• Monoisotopic Mass: 279.06123744
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C11H13N5S2/c1-6-9-10(16(3)15-6)14-11(18-9)12-4-8-5-17-7(2)13-8/h5H,4H2,1-3H3,(H,12,14)
• InChIKey: SCDXOYNDUSSMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.427049
• LogD (pH = 7.4): 1.4285263
• Log P: 1.4285455
• Molar Refractivity: 84.2323 cm^3
• Polarizability: 27.449957 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -2.8
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3