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

• ChemBase ID: 587712
• Molecular Formular: C12H15N3O2S2
• Molecular Mass: 297.3964
• Monoisotopic Mass: 297.06056874
• SMILES: S1(=O)(=O)CC(CNc2c3c(nc(n2)C)ccs3)CC1
• Canonical SMILES: Cc1nc(NCC2CCS(=O)(=O)C2)c2c(n1)ccs2
• InChI: InChI=1S/C12H15N3O2S2/c1-8-14-10-2-4-18-11(10)12(15-8)13-6-9-3-5-19(16,17)7-9/h2,4,9H,3,5-7H2,1H3,(H,13,14,15)
• InChIKey: VTSVEMYUHIBJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.133186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8639969
• LogD (pH = 7.4): 0.95526415
• Log P: 0.9565622
• Molar Refractivity: 76.7703 cm^3
• Polarizability: 30.291834 Å^3
• Polar Surface Area: 71.95 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: 1.57
• LOG S: -2.63
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3