N,1,3-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 433621
• Molecular Formular: C15H16N8S
• Molecular Mass: 340.40614
• Monoisotopic Mass: 340.12186355
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: CN(c1sc2c(n1)n(nc2C)C)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C15H16N8S/c1-9-12-14(23(3)19-9)16-15(24-12)22(2)8-10-5-4-6-11(7-10)13-17-20-21-18-13/h4-7H,8H2,1-3H3,(H,17,18,20,21)
• InChIKey: BJLGYVBHIUUPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N,1,3-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N,1,3-trimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2920885
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3912699
• LogD (pH = 7.4): 0.8825897
• Log P: 2.481042
• Molar Refractivity: 116.7024 cm^3
• Polarizability: 35.04941 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -3.67
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4