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

• ChemBase ID: 537560
• Molecular Formular: C9H12N8S
• Molecular Mass: 264.31018
• Monoisotopic Mass: 264.09056342
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nnn[nH]1)C
• Canonical SMILES: CC(c1nnn[nH]1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C9H12N8S/c1-4-6-8(17(3)14-4)11-9(18-6)10-5(2)7-12-15-16-13-7/h5H,1-3H3,(H,10,11)(H,12,13,15,16)
• InChIKey: UVFJYYBRMJKAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0492597
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7764865
• LogD (pH = 7.4): -1.1411973
• Log P: 0.30793923
• Molar Refractivity: 81.1869 cm^3
• Polarizability: 24.883474 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.53
• LOG S: -1.58
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 3