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

• ChemBase编号: 587013
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cnc(nc1)c1ncccc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H28N6O/c1-5-27-17(3)19(16(2)25-27)15-26(10-11-28-4)14-18-12-23-21(24-13-18)20-8-6-7-9-22-20/h6-9,12-13H,5,10-11,14-15H2,1-4H3
• InChIKey: QISBDJILTYDETE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.74173343
• LogD (pH = 7.4): 2.0247371
• Log P: 2.139928
• 摩尔折射率: 133.1965 cm^3
• 极化性: 42.877663 Å^3
• 极化表面积: 68.96 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: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.12
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 9