[(5-ethylpyridin-2-yl)methyl]({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 614333
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(n(c(cn1)CN(Cc1ncc(cc1)CC)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H28N4O3S/c1-4-15-7-8-16(20-10-15)12-22(2)13-17-11-21-19(27(3,24)25)23(17)14-18-6-5-9-26-18/h7-8,10-11,18H,4-6,9,12-14H2,1-3H3
• InChIKey: FGEKWYYBPCDPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl]({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl]({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: 1-(5-ethyl-2-pyridinyl)-N-methyl-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• LogD (pH = 7.4): 1.4280188
• Log P: 1.42926
• 摩尔折射率: 105.637 cm^3
• 极化性: 41.594894 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3406277

Provided by Chembridge

• Log P: 1.12
• LOG S: -0.9
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0