N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 691156
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(ncc(C(=O)NCC(c2sccc2)OC)cn1)c1cnccc1
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-23-14(15-5-3-7-24-15)11-21-17(22)13-9-19-16(20-10-13)12-4-2-6-18-8-12/h2-10,14H,11H2,1H3,(H,21,22)
• InChIKey: LEDYBNALZLNDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-methoxy-2-(2-thienyl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.05884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7478168
• LogD (pH = 7.4): 1.7560308
• Log P: 1.7561376
• Molar Refractivity: 102.1678 cm^3
• Polarizability: 35.23275 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -2.95
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6