[1-(3-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)ethyl]dimethylamine

• ChemBase编号: 506119
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(c(ncc1)c1cc(C(N(C)C)C)ccc1)Cc1nc(cc(n1)C)C
• Canonical SMILES: CN(C(c1cccc(c1)c1nccn1Cc1nc(C)cc(n1)C)C)C
• InChI: InChI=1S/C20H25N5/c1-14-11-15(2)23-19(22-14)13-25-10-9-21-20(25)18-8-6-7-17(12-18)16(3)24(4)5/h6-12,16H,13H2,1-5H3
• InChIKey: XXZKCLHPGYXHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)ethyl]dimethylamine
• IUPAC传统名: [1-(3-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]imidazol-2-yl}phenyl)ethyl]dimethylamine
• 别名: 1-(3-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.79838836
• LogD (pH = 7.4): 1.2202332
• Log P: 3.1138806
• 摩尔折射率: 111.9432 cm^3
• 极化性: 39.419487 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: 2.4
• LOG S: -2.69
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5