2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 656958
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1Cc2c(scc2)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C16H21N3OS/c1-11(2)15-17-6-8-19(15)12(3)16(20)18-7-4-14-13(10-18)5-9-21-14/h5-6,8-9,11-12H,4,7,10H2,1-3H3
• InChIKey: RLHQFOSOZXWRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8587527
• LogD (pH = 7.4): 2.6768289
• Log P: 2.8094387
• Molar Refractivity: 84.6682 cm^3
• Polarizability: 32.363914 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.37
• LOG S: -3.44
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3