[(2-ethylpyrimidin-4-yl)methyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 830932
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C17H21N5/c1-4-16-18-10-9-13(19-16)11-21(2)12-17-20-14-7-5-6-8-15(14)22(17)3/h5-10H,4,11-12H2,1-3H3
• InChIKey: GCNNUAUYBVLWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3990796
• LogD (pH = 7.4): 2.7423189
• Log P: 2.7490819
• 摩尔折射率: 87.7409 cm^3
• 极化性: 34.89713 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.33
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5