{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 479524
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(n(c(cn1)CN(Cc1cnccc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1cccnc1
• InChI: InChI=1S/C17H24N4O3S/c1-20(11-14-5-3-7-18-9-14)12-15-10-19-17(25(2,22)23)21(15)13-16-6-4-8-24-16/h3,5,7,9-10,16H,4,6,8,11-13H2,1-2H3
• InChIKey: REXSJLGVAQFJNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17439854
• LogD (pH = 7.4): 0.3863034
• Log P: 0.38979802
• 摩尔折射率: 96.517 cm^3
• 极化性: 37.997246 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.1
• LOG S: 0.58
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6