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

• ChemBase编号: 431813
• 分子式: C21H28N4O2S2
• 平均质量: 432.60262
• 单一同位素质量: 432.16536816
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1nc(sc1)C)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)Cc1csc(n1)C
• InChI: InChI=1S/C21H28N4O2S2/c1-16(2)29(26,27)21-22-12-20(14-24(4)13-19-15-28-17(3)23-19)25(21)11-10-18-8-6-5-7-9-18/h5-9,12,15-16H,10-11,13-14H2,1-4H3
• InChIKey: NZFNFVSJDLGTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1225448
• LogD (pH = 7.4): 3.1428416
• Log P: 3.1431065
• 摩尔折射率: 117.9151 cm^3
• 极化性: 46.12477 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.1
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8