N,1,3-trimethyl-N-(oxan-2-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 717606
• Molecular Formular: C13H20N4OS
• Molecular Mass: 280.3891
• Monoisotopic Mass: 280.13578228
• SMILES: c12nc(sc1c(nn2C)C)N(CC1OCCCC1)C
• Canonical SMILES: CN(c1sc2c(n1)n(nc2C)C)CC1CCCCO1
• InChI: InChI=1S/C13H20N4OS/c1-9-11-12(17(3)15-9)14-13(19-11)16(2)8-10-6-4-5-7-18-10/h10H,4-8H2,1-3H3
• InChIKey: URGXLFWHARFMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-(oxan-2-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N,1,3-trimethyl-N-(oxan-2-ylmethyl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N,1,3-trimethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3390703
• LogD (pH = 7.4): 2.3391652
• Log P: 2.3391664
• Molar Refractivity: 87.5833 cm^3
• Polarizability: 29.297947 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -2.7
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3