N-ethyl-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 749656
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2
• InChI: InChI=1S/C18H20N4OS/c1-3-19-17(23)15-12(2)14-16(21-11-22-18(14)24-15)20-10-9-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: KSJOFYUWRVSNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-ethyl-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-ethyl-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.449015
• LogD (pH = 7.4): 3.4505577
• Log P: 3.4505775
• Molar Refractivity: 99.4389 cm^3
• Polarizability: 36.68529 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.9
• LOG S: -5.46
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5