2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}propanamide

• ChemBase ID: 828634
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1nc(sc1)c1ncccn1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H22N6OS/c1-12(2)16-21-9-10-24(16)13(3)17(25)22-8-5-14-11-26-18(23-14)15-19-6-4-7-20-15/h4,6-7,9-13H,5,8H2,1-3H3,(H,22,25)
• InChIKey: VGAZGBWIEFEFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.79523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3925891
• LogD (pH = 7.4): 2.2822738
• Log P: 2.4180028
• Molar Refractivity: 120.888 cm^3
• Polarizability: 38.24379 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -2.74
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7