2-(4-{[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine

• ChemBase ID: 525238
• Molecular Formular: C17H17N5S
• Molecular Mass: 323.41538
• Monoisotopic Mass: 323.12046657
• SMILES: n1(c(ncc1)C1CC=CCC1)Cc1nc(sc1)c1ncccn1
• Canonical SMILES: C1=CCC(CC1)c1nccn1Cc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H17N5S/c1-2-5-13(6-3-1)16-20-9-10-22(16)11-14-12-23-17(21-14)15-18-7-4-8-19-15/h1-2,4,7-10,12-13H,3,5-6,11H2
• InChIKey: PVMDFRJMTIKUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{[2-(cyclohex-3-en-1-yl)imidazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine
• Synonyms: 2-{4-[(2-cyclohex-3-en-1-yl-1H-imidazol-1-yl)methyl]-1,3-thiazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2143328
• LogD (pH = 7.4): 3.101951
• Log P: 3.226718
• Molar Refractivity: 112.0086 cm^3
• Polarizability: 34.11378 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: 2.23
• LOG S: -3.46
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4