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

• ChemBase ID: 686239
• Molecular Formular: C14H17N5S
• Molecular Mass: 287.38328
• Monoisotopic Mass: 287.12046657
• SMILES: c12nc(sc1c(nn2C)C)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1sc2c(n1)n(nc2C)C)CCc1ccccn1
• InChI: InChI=1S/C14H17N5S/c1-10-12-13(19(3)17-10)16-14(20-12)18(2)9-7-11-6-4-5-8-15-11/h4-6,8H,7,9H2,1-3H3
• InChIKey: OMWCKVZSQJVUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0551245
• LogD (pH = 7.4): 2.2970278
• Log P: 2.301294
• Molar Refractivity: 91.3605 cm^3
• Polarizability: 30.568825 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -1.56
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4