3-(5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 446426
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c1(n(C2CN(c3ncccn3)CCC2)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H19N5OS/c25-11-2-4-15-12-17(26-14-15)18-20-8-10-24(18)16-5-1-9-23(13-16)19-21-6-3-7-22-19/h3,6-8,10,12,14,16,25H,1,5,9,11,13H2
• InChIKey: VFEWGNVQTHSGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-{5-[1-(1-pyrimidin-2-ylpiperidin-3-yl)-1H-imidazol-2-yl]-3-thienyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0885725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.474013
• LogD (pH = 7.4): 2.713107
• Log P: 2.7174692
• Molar Refractivity: 110.6879 cm^3
• Polarizability: 38.460823 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.91
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5