N-benzyl-4-(ethylamino)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 785649
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H20N4OS/c1-4-19-16-14-12(2)15(24-17(14)21-11-20-16)18(23)22(3)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,19,20,21)
• InChIKey: YADLVFYPWXJPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(ethylamino)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-benzyl-4-(ethylamino)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-benzyl-4-(ethylamino)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.50487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3840346
• LogD (pH = 7.4): 3.3855727
• Log P: 3.3855922
• Molar Refractivity: 99.5806 cm^3
• Polarizability: 36.75916 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -4.63
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3