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

• ChemBase ID: 316207
• Molecular Formular: C13H17N5S2
• Molecular Mass: 307.43758
• Monoisotopic Mass: 307.09253757
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H17N5S2/c1-4-10-15-9(7-19-10)5-6-14-13-16-12-11(20-13)8(2)17-18(12)3/h7H,4-6H2,1-3H3,(H,14,16)
• InChIKey: WTCXBWKVTUTOTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.363412
• LogD (pH = 7.4): 2.3660603
• Log P: 2.366094
• Molar Refractivity: 93.5586 cm^3
• Polarizability: 31.033606 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -3.82
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5