[(5-ethylpyridin-2-yl)methyl](methyl){[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 580702
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(Cc1ncc(cc1)CC)C)CC(C)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1cnc(n1CC(C)C)S(=O)(=O)CC1CCCO1)C
• InChI: InChI=1S/C22H34N4O3S/c1-5-18-8-9-19(23-11-18)14-25(4)15-20-12-24-22(26(20)13-17(2)3)30(27,28)16-21-7-6-10-29-21/h8-9,11-12,17,21H,5-7,10,13-16H2,1-4H3
• InChIKey: GCZQPCROJURKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl){[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl){[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-(5-ethyl-2-pyridinyl)-N-({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 18.208723
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7370584
• LogD (pH = 7.4): 2.82451
• Log P: 2.8257523
• 摩尔折射率: 118.8846 cm^3
• 极化性: 47.10899 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: 3.06
• LOG S: -2.04
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8