{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 528646
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C(c1ncccc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C19H28N4O3S/c1-15(18-6-4-5-9-20-18)22(2)13-17-12-21-19(23(17)10-11-26-3)27(24,25)14-16-7-8-16/h4-6,9,12,15-16H,7-8,10-11,13-14H2,1-3H3
• InChIKey: FPSMWVDJATVBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4256312
• LogD (pH = 7.4): 1.506106
• Log P: 1.5072361
• 摩尔折射率: 105.1365 cm^3
• 极化性: 41.670486 Å^3
• 极化表面积: 77.32 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: 0.92
• LOG S: -0.94
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9