[(5-ethylpyridin-2-yl)methyl](2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 618573
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(cn(nc1)C)CN(Cc1ncc(cc1)CC)CCOC
• Canonical SMILES: COCCN(Cc1ccc(cn1)CC)Cc1cnn(c1)C
• InChI: InChI=1S/C16H24N4O/c1-4-14-5-6-16(17-9-14)13-20(7-8-21-3)12-15-10-18-19(2)11-15/h5-6,9-11H,4,7-8,12-13H2,1-3H3
• InChIKey: YGMQXQXOUCHCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-2-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9225382
• LogD (pH = 7.4): 1.8033726
• Log P: 1.8417897
• 摩尔折射率: 96.1233 cm^3
• 极化性: 32.618305 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -0.23
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8