[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({imidazo[1,2-a]pyrimidin-6-ylmethyl})(2-methoxyethyl)amine

• ChemBase编号: 771007
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cn2c(nc1)ncc2)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cnc2n(c1)ccn2
• InChI: InChI=1S/C18H26N6O/c1-5-24-15(3)17(14(2)21-24)13-22(8-9-25-4)11-16-10-20-18-19-6-7-23(18)12-16/h6-7,10,12H,5,8-9,11,13H2,1-4H3
• InChIKey: KTZHBQNNDDXHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({imidazo[1,2-a]pyrimidin-6-ylmethyl})(2-methoxyethyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({imidazo[1,2-a]pyrimidin-6-ylmethyl})(2-methoxyethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(imidazo[1,2-a]pyrimidin-6-ylmethyl)-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0525699
• LogD (pH = 7.4): 0.370128
• Log P: 0.54178876
• 摩尔折射率: 112.3816 cm^3
• 极化性: 37.356915 Å^3
• 极化表面积: 60.48 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: 0.83
• LOG S: -1.4
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 8