3-({[6-(azocane-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 776032
• Molecular Formular: C20H28N4O3S2
• Molecular Mass: 436.59132
• Monoisotopic Mass: 436.16028278
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)N1CCCCCCC1
• InChI: InChI=1S/C20H28N4O3S2/c1-14-16-18(21-11-15-7-10-29(26,27)12-15)22-13-23-19(16)28-17(14)20(25)24-8-5-3-2-4-6-9-24/h13,15H,2-12H2,1H3,(H,21,22,23)
• InChIKey: HSZOAECDWRCRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[6-(azocane-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[6-(azocane-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 6-(1-azocanylcarbonyl)-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.009274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.939907
• LogD (pH = 7.4): 1.9414274
• Log P: 1.9414468
• Molar Refractivity: 117.5116 cm^3
• Polarizability: 44.672886 Å^3
• Polar Surface Area: 92.26 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: 1.59
• LOG S: -3.93
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4