N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 527532
• Molecular Formular: C14H20N4O3S2
• Molecular Mass: 356.4636
• Monoisotopic Mass: 356.09768252
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1c2c(sc(c2C)C)ncn1)C
• Canonical SMILES: Cc1sc2c(c1C)c(NCC1OCCN(C1)S(=O)(=O)C)ncn2
• InChI: InChI=1S/C14H20N4O3S2/c1-9-10(2)22-14-12(9)13(16-8-17-14)15-6-11-7-18(4-5-21-11)23(3,19)20/h8,11H,4-7H2,1-3H3,(H,15,16,17)
• InChIKey: ZCCQJMXFAPFFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.755209
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0927835
• LogD (pH = 7.4): 1.1014725
• Log P: 1.1015844
• Molar Refractivity: 91.2558 cm^3
• Polarizability: 35.122395 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: 1.88
• LOG S: -3.4
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3