2-methyl-N-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-amine

• ChemBase ID: 479145
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c1(c2c(nc(n1)C)ccs2)NC1CCOCC1
• Canonical SMILES: Cc1nc(NC2CCOCC2)c2c(n1)ccs2
• InChI: InChI=1S/C12H15N3OS/c1-8-13-10-4-7-17-11(10)12(14-8)15-9-2-5-16-6-3-9/h4,7,9H,2-3,5-6H2,1H3,(H,13,14,15)
• InChIKey: RNBRZHGUCSGBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-(tetrahydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.313025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8106865
• LogD (pH = 7.4): 1.8971316
• Log P: 1.8983542
• Molar Refractivity: 69.2976 cm^3
• Polarizability: 26.78263 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -3.28
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2