4-(methoxymethyl)-6-[5-(thiophen-2-yl)thiophen-2-yl]pyrimidine

• ChemBase ID: 684344
• Molecular Formular: C14H12N2OS2
• Molecular Mass: 288.38788
• Monoisotopic Mass: 288.03910501
• SMILES: s1c(c2sccc2)ccc1c1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)c1ccc(s1)c1cccs1
• InChI: InChI=1S/C14H12N2OS2/c1-17-8-10-7-11(16-9-15-10)12-4-5-14(19-12)13-3-2-6-18-13/h2-7,9H,8H2,1H3
• InChIKey: CFTYZTQBFSXUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxymethyl)-6-[5-(thiophen-2-yl)thiophen-2-yl]pyrimidine
• IUPAC Traditional name: 4-(methoxymethyl)-6-[5-(thiophen-2-yl)thiophen-2-yl]pyrimidine
• Synonyms: 4-(2,2'-bithien-5-yl)-6-(methoxymethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2382858
• LogD (pH = 7.4): 3.2382872
• Log P: 3.2382872
• Molar Refractivity: 77.2315 cm^3
• Polarizability: 32.152782 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -4.0
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4