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

• ChemBase ID: 510807
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCc1ccccc1
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-3-18-15-13-11(2)14(23-17(13)21-10-20-15)16(22)19-9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: RUEUFYVZPYCCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1603384
• LogD (pH = 7.4): 3.1618962
• Log P: 3.1619163
• Molar Refractivity: 94.6839 cm^3
• Polarizability: 34.91897 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.77
• LOG S: -4.98
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3