ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]{[3-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 623912
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cc(Oc2ncccn2)ccc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C21H27N5O/c1-5-25(15-20-16(3)24-26(6-2)17(20)4)14-18-9-7-10-19(13-18)27-21-22-11-8-12-23-21/h7-13H,5-6,14-15H2,1-4H3
• InChIKey: DBTHZWCWRSVCAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]{[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]{[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(pyrimidin-2-yloxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8827559
• LogD (pH = 7.4): 2.6490154
• Log P: 3.367086
• 摩尔折射率: 120.2062 cm^3
• 极化性: 41.290455 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.42
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8