N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

• ChemBase ID: 460545
• Molecular Formular: C13H18N4O3S2
• Molecular Mass: 342.43702
• Monoisotopic Mass: 342.08203246
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1c2c(nc(n1)C)ccs2)C
• Canonical SMILES: Cc1nc(NCC2OCCN(C2)S(=O)(=O)C)c2c(n1)ccs2
• InChI: InChI=1S/C13H18N4O3S2/c1-9-15-11-3-6-21-12(11)13(16-9)14-7-10-8-17(4-5-20-10)22(2,18)19/h3,6,10H,4-5,7-8H2,1-2H3,(H,14,15,16)
• InChIKey: CFZWNBKOZOHHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}thieno[3,2-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.677847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.60612786
• LogD (pH = 7.4): 0.693703
• Log P: 0.69494283
• Molar Refractivity: 85.4581 cm^3
• Polarizability: 34.0035 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -2.49
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3