[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 705218
• 分子式: C19H33N5O2S
• 平均质量: 395.56262
• 单一同位素质量: 395.23549632
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1n(ccn1)CC)C)CCC(C)C
• Canonical SMILES: CCn1ccnc1CN(Cc1cnc(n1CCC(C)C)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C19H33N5O2S/c1-7-23-11-9-20-18(23)14-22(6)13-17-12-21-19(27(25,26)16(4)5)24(17)10-8-15(2)3/h9,11-12,15-16H,7-8,10,13-14H2,1-6H3
• InChIKey: LHVAYBHOOALZMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8683006
• LogD (pH = 7.4): 2.3955016
• Log P: 2.4127414
• 摩尔折射率: 109.7699 cm^3
• 极化性: 43.013966 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.16
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7