methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase ID: 744779
• Molecular Formular: C22H30N4O2S2
• Molecular Mass: 446.6292
• Monoisotopic Mass: 446.18101822
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1nc(cs1)C)C)C)CCc1ccccc1
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C22H30N4O2S2/c1-16(2)30(27,28)22-23-13-20(26(22)12-11-19-9-7-6-8-10-19)14-25(5)18(4)21-24-17(3)15-29-21/h6-10,13,15-16,18H,11-12,14H2,1-5H3
• InChIKey: SBZUSVFDRNDZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• Synonyms: N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6576447
• LogD (pH = 7.4): 3.7111442
• Log P: 3.711871
• Molar Refractivity: 122.409 cm^3
• Polarizability: 47.9638 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.43
• LOG S: -3.99
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 8