4-(1-{2-[5-(2-methylpropyl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)pyrimidine

• ChemBase ID: 653170
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: n1(c(c2sc(cc2)CC(C)C)ncc1)C(c1ncncc1)C
• Canonical SMILES: CC(Cc1ccc(s1)c1nccn1C(c1ccncn1)C)C
• InChI: InChI=1S/C17H20N4S/c1-12(2)10-14-4-5-16(22-14)17-19-8-9-21(17)13(3)15-6-7-18-11-20-15/h4-9,11-13H,10H2,1-3H3
• InChIKey: ZNIUIQTXQRWSDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2-[5-(2-methylpropyl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)pyrimidine
• IUPAC Traditional name: 4-(1-{2-[5-(2-methylpropyl)thiophen-2-yl]imidazol-1-yl}ethyl)pyrimidine
• Synonyms: 4-{1-[2-(5-isobutyl-2-thienyl)-1H-imidazol-1-yl]ethyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9038115
• LogD (pH = 7.4): 4.149039
• Log P: 4.1535864
• Molar Refractivity: 99.8795 cm^3
• Polarizability: 34.764782 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -3.66
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5