4-{[2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 454389
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(c2cc3c(cc2OCC)CCC3)n(Cc2nc(sc2)N)ccn1
• Canonical SMILES: CCOc1cc2CCCc2cc1c1nccn1Cc1csc(n1)N
• InChI: InChI=1S/C18H20N4OS/c1-2-23-16-9-13-5-3-4-12(13)8-15(16)17-20-6-7-22(17)10-14-11-24-18(19)21-14/h6-9,11H,2-5,10H2,1H3,(H2,19,21)
• InChIKey: KEFJTWREOVVTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{[2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: 4-{[2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.816038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.170206
• LogD (pH = 7.4): 3.6190097
• Log P: 3.6301062
• Molar Refractivity: 106.5766 cm^3
• Polarizability: 36.66202 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -4.09
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 5