5-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]-N-methylfuran-2-carboxamide

• ChemBase ID: 573808
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H16N4O2S/c1-8-9(2)22-15-12(8)13(18-7-19-15)17-6-10-4-5-11(21-10)14(20)16-3/h4-5,7H,6H2,1-3H3,(H,16,20)(H,17,18,19)
• InChIKey: HZVZEEMKKWSSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]-N-methylfuran-2-carboxamide
• Synonyms: 5-{[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.290623
• LogD (pH = 7.4): 2.2986736
• Log P: 2.2987773
• Molar Refractivity: 87.4759 cm^3
• Polarizability: 31.733847 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.22
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 4