ethyl({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 419180
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(n(c(cn1)CN(Cc1ccncc1)CC)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccncc1
• InChI: InChI=1S/C18H26N4O3S/c1-3-21(12-15-6-8-19-9-7-15)13-16-11-20-18(26(2,23)24)22(16)14-17-5-4-10-25-17/h6-9,11,17H,3-5,10,12-14H2,1-2H3
• InChIKey: HPQJDWLHINHVQY-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.342075
• LogD (pH = 7.4): 0.7382851
• Log P: 0.746606
• 摩尔折射率: 101.2656 cm^3
• 极化性: 39.83298 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.62
• LOG S: 0.81
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6