4-(1-benzothiophen-3-yl)-6-(methoxymethyl)pyrimidine

• ChemBase ID: 647469
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: c1(csc2c1cccc2)c1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)c1csc2c1cccc2
• InChI: InChI=1S/C14H12N2OS/c1-17-7-10-6-13(16-9-15-10)12-8-18-14-5-3-2-4-11(12)14/h2-6,8-9H,7H2,1H3
• InChIKey: YNORULGQQJFPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzothiophen-3-yl)-6-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 4-(1-benzothiophen-3-yl)-6-(methoxymethyl)pyrimidine
• Synonyms: 4-(1-benzothien-3-yl)-6-(methoxymethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9160798
• LogD (pH = 7.4): 2.9160845
• Log P: 2.9160845
• Molar Refractivity: 71.8715 cm^3
• Polarizability: 30.080273 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -4.03
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3