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

• ChemBase编号: 552737
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1n(c2ncccn2)ccc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C20H28N6O/c1-5-26-17(3)19(16(2)23-26)15-24(12-13-27-4)14-18-8-6-11-25(18)20-21-9-7-10-22-20/h6-11H,5,12-15H2,1-4H3
• InChIKey: WFPSNKIUAUDDII-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){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35872915
• LogD (pH = 7.4): 1.9938761
• Log P: 2.344535
• 摩尔折射率: 129.8902 cm^3
• 极化性: 40.80451 Å^3
• 极化表面积: 61.0 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: 1.67
• LOG S: -2.3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 9