4-(ethylamino)-N,5-dimethyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 567823
• Molecular Formular: C16H18N4OS2
• Molecular Mass: 346.47032
• Monoisotopic Mass: 346.09220322
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C16H18N4OS2/c1-4-17-14-12-10(2)13(23-15(12)19-9-18-14)16(21)20(3)7-11-5-6-22-8-11/h5-6,8-9H,4,7H2,1-3H3,(H,17,18,19)
• InChIKey: LZVQLUVHNJCYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylamino)-N,5-dimethyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-(ethylamino)-N,5-dimethyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-(ethylamino)-N,5-dimethyl-N-(3-thienylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.50487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1644766
• LogD (pH = 7.4): 3.1660147
• Log P: 3.1660342
• Molar Refractivity: 96.6864 cm^3
• Polarizability: 35.438683 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: 3.33
• LOG S: -4.47
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3