N-[2-(dimethylamino)ethyl]-2-ethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 749964
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C17H24N4OS/c1-5-16-18-10-14(11-19-16)17(22)21(9-8-20(3)4)12-15-7-6-13(2)23-15/h6-7,10-11H,5,8-9,12H2,1-4H3
• InChIKey: RQBNSZRIBCANJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-2-ethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-2-ethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-2-ethyl-N-[(5-methyl-2-thienyl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11792126
• LogD (pH = 7.4): 1.6649183
• Log P: 2.7637484
• Molar Refractivity: 95.4233 cm^3
• Polarizability: 35.72609 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -3.69
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7