4-ethyl-5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase ID: 851088
• Molecular Formular: C17H25N5O2S
• Molecular Mass: 363.4777
• Monoisotopic Mass: 363.17289607
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)c(nc(s1)N)CC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C17H25N5O2S/c1-3-13-14(25-17(18)20-13)16(23)22-7-4-5-12(11-22)15-19-6-8-21(15)9-10-24-2/h6,8,12H,3-5,7,9-11H2,1-2H3,(H2,18,20)
• InChIKey: KTDKARMULOFXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-ethyl-5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• Synonyms: 4-ethyl-5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.810124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6959909
• LogD (pH = 7.4): 1.3287593
• Log P: 1.3566054
• Molar Refractivity: 98.2923 cm^3
• Polarizability: 36.776276 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -2.98
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 6