5-{1-[(5-chlorothiophen-2-yl)methyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 623858
• Molecular Formular: C17H12ClN5S
• Molecular Mass: 353.82868
• Monoisotopic Mass: 353.05019409
• SMILES: c1(n(Cc2sc(cc2)Cl)ccn1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: Clc1ccc(s1)Cn1ccnc1c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H12ClN5S/c18-15-5-4-13(24-15)11-23-8-7-20-17(23)12-9-21-16(22-10-12)14-3-1-2-6-19-14/h1-10H,11H2
• InChIKey: ORTMDHPTIRMNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(5-chlorothiophen-2-yl)methyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-{1-[(5-chloro-2-thienyl)methyl]-1H-imidazol-2-yl}-2-pyridin-2-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5215952
• LogD (pH = 7.4): 3.8772116
• Log P: 3.885017
• Molar Refractivity: 114.0248 cm^3
• Polarizability: 36.939068 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -4.02
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4