N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 732995
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c1(c(nc(nc1)c1ccccc1)C)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-13-15(11-20-18(22-13)14-7-4-3-5-8-14)19(23)21-12-16(24-2)17-9-6-10-25-17/h3-11,16H,12H2,1-2H3,(H,21,23)
• InChIKey: FOBHIFRAQGMDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
• Synonyms: N-[2-methoxy-2-(2-thienyl)ethyl]-4-methyl-2-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.515845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1905925
• LogD (pH = 7.4): 3.1906319
• Log P: 3.1906326
• Molar Refractivity: 108.9162 cm^3
• Polarizability: 37.874584 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.38