4-(1-benzothiophen-7-yl)-2,5-dimethylpyrimidine

• ChemBase ID: 864233
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(c2c3sccc3ccc2)nc(ncc1C)C
• Canonical SMILES: Cc1ncc(c(n1)c1cccc2c1scc2)C
• InChI: InChI=1S/C14H12N2S/c1-9-8-15-10(2)16-13(9)12-5-3-4-11-6-7-17-14(11)12/h3-8H,1-2H3
• InChIKey: ZVUZTGZXPBNDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzothiophen-7-yl)-2,5-dimethylpyrimidine
• IUPAC Traditional name: 4-(1-benzothiophen-7-yl)-2,5-dimethylpyrimidine
• Synonyms: 4-(1-benzothien-7-yl)-2,5-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9573746
• LogD (pH = 7.4): 3.9578912
• Log P: 3.9578977
• Molar Refractivity: 70.4922 cm^3
• Polarizability: 29.278383 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.48
• LOG S: -4.78
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1