N-(6-methoxypyrimidin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase ID: 542323
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: c12nc(sc1CCCC2Nc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C13H16N4OS/c1-8-16-13-9(4-3-5-10(13)19-8)17-11-6-12(18-2)15-7-14-11/h6-7,9H,3-5H2,1-2H3,(H,14,15,17)
• InChIKey: UBJWUYCNFOOAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxypyrimidin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• IUPAC Traditional name: N-(6-methoxypyrimidin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• Synonyms: N-(6-methoxypyrimidin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.234493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3325896
• LogD (pH = 7.4): 2.413845
• Log P: 2.4149814
• Molar Refractivity: 75.9408 cm^3
• Polarizability: 27.91785 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.54
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 3