2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine

• ChemBase ID: 631793
• Molecular Formular: C13H11N3S
• Molecular Mass: 241.31154
• Monoisotopic Mass: 241.06736837
• SMILES: c1(c2nc(c(cn2)C)N)csc2c1cccc2
• Canonical SMILES: Cc1cnc(nc1N)c1csc2c1cccc2
• InChI: InChI=1S/C13H11N3S/c1-8-6-15-13(16-12(8)14)10-7-17-11-5-3-2-4-9(10)11/h2-7H,1H3,(H2,14,15,16)
• InChIKey: SZORTKUZULWCET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine
• Synonyms: 2-(1-benzothien-3-yl)-5-methyl-4-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 1
• Log P: 3.3
• LOG S: -3.78

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4804204
• LogD (pH = 7.4): 3.6010473
• Log P: 3.602832
• Molar Refractivity: 81.5286 cm^3
• Polarizability: 27.924576 Å^3
• Polar Surface Area: 51.8 Å^2