({3-[(dimethylamino)methyl]phenyl}methyl)[(2-ethylpyrimidin-5-yl)methyl]methylamine

• ChemBase编号: 418567
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1c(ncc(CN(Cc2cc(CN(C)C)ccc2)C)c1)CC
• Canonical SMILES: CCc1ncc(cn1)CN(Cc1cccc(c1)CN(C)C)C
• InChI: InChI=1S/C18H26N4/c1-5-18-19-10-17(11-20-18)14-22(4)13-16-8-6-7-15(9-16)12-21(2)3/h6-11H,5,12-14H2,1-4H3
• InChIKey: XRVUMYXQVFIFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(dimethylamino)methyl]phenyl}methyl)[(2-ethylpyrimidin-5-yl)methyl]methylamine
• IUPAC传统名: ({3-[(dimethylamino)methyl]phenyl}methyl)[(2-ethylpyrimidin-5-yl)methyl]methylamine
• 别名: 1-{3-[(dimethylamino)methyl]phenyl}-N-[(2-ethylpyrimidin-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.46527
• LogD (pH = 7.4): 0.8856988
• Log P: 2.7934954
• 摩尔折射率: 93.6716 cm^3
• 极化性: 35.870796 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.97
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7