3-methyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 555575
• Molecular Formular: C12H15N3O2S2
• Molecular Mass: 297.3964
• Monoisotopic Mass: 297.06056874
• SMILES: S1(=O)(=O)CC(Nc2c3c(nc(n2)C)ccs3)(CC1)C
• Canonical SMILES: Cc1nc(NC2(C)CCS(=O)(=O)C2)c2c(n1)ccs2
• InChI: InChI=1S/C12H15N3O2S2/c1-8-13-9-3-5-18-10(9)11(14-8)15-12(2)4-6-19(16,17)7-12/h3,5H,4,6-7H2,1-2H3,(H,13,14,15)
• InChIKey: JGWVDGPQSYXNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-methyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)thieno[3,2-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.618149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8481663
• LogD (pH = 7.4): 0.98305887
• Log P: 0.9850846
• Molar Refractivity: 76.0113 cm^3
• Polarizability: 30.291437 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -2.6
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2