4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-N,N-dimethylbenzamide

• ChemBase ID: 494886
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: c12c(sc(c1CC)C)ncnc2c1ccc(C(=O)N(C)C)cc1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C18H19N3OS/c1-5-14-11(2)23-17-15(14)16(19-10-20-17)12-6-8-13(9-7-12)18(22)21(3)4/h6-10H,5H2,1-4H3
• InChIKey: BMHRYQLLZRMCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-N,N-dimethylbenzamide
• Synonyms: 4-(5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.228135
• LogD (pH = 7.4): 4.2281413
• Log P: 4.2281413
• Molar Refractivity: 94.3495 cm^3
• Polarizability: 36.889698 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -3.76
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3