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

• ChemBase ID: 775418
• Molecular Formular: C12H15N5S2
• Molecular Mass: 293.411
• Monoisotopic Mass: 293.07688751
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nccs1)CC
• Canonical SMILES: CCC(c1nccs1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H15N5S2/c1-4-8(11-13-5-6-18-11)14-12-15-10-9(19-12)7(2)16-17(10)3/h5-6,8H,4H2,1-3H3,(H,14,15)
• InChIKey: YRDMWPSRHWYASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3878171
• LogD (pH = 7.4): 2.3884501
• Log P: 2.388462
• Molar Refractivity: 88.6587 cm^3
• Polarizability: 29.361544 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -3.96
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4