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

• ChemBase ID: 438912
• Molecular Formular: C17H24N4O2S2
• Molecular Mass: 380.52806
• Monoisotopic Mass: 380.13406803
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCC2CS(=O)(=O)CC2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCC2CCS(=O)(=O)C2)c2c(n1)scc2
• InChI: InChI=1S/C17H24N4O2S2/c1-12-19-16(15-4-8-24-17(15)20-12)21-6-2-14(3-7-21)18-10-13-5-9-25(22,23)11-13/h4,8,13-14,18H,2-3,5-7,9-11H2,1H3
• InChIKey: YDKMDXGTXKNYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2196016
• LogD (pH = 7.4): -1.0507565
• Log P: 1.1953484
• Molar Refractivity: 101.4861 cm^3
• Polarizability: 39.638386 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -1.31
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4