[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 451963
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(cn(nc1)CC)CN(Cc1cnc(nc1)c1cc(ccc1)C)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1)CC)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H27N5O/c1-4-26-16-19(13-24-26)15-25(8-9-27-3)14-18-11-22-21(23-12-18)20-7-5-6-17(2)10-20/h5-7,10-13,16H,4,8-9,14-15H2,1-3H3
• InChIKey: RYYOZZIXOJNZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](2-methoxyethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8602874
• LogD (pH = 7.4): 3.042034
• Log P: 3.129136
• 摩尔折射率: 131.0254 cm^3
• 极化性: 42.014767 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.06
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9