({2-[(dimethylamino)methyl]phenyl}methyl)[(2-ethylpyrimidin-4-yl)methyl]methylamine

• ChemBase编号: 342527
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1c(nccc1CN(Cc1c(CN(C)C)cccc1)C)CC
• Canonical SMILES: CCc1nccc(n1)CN(Cc1ccccc1CN(C)C)C
• InChI: InChI=1S/C18H26N4/c1-5-18-19-11-10-17(20-18)14-22(4)13-16-9-7-6-8-15(16)12-21(2)3/h6-11H,5,12-14H2,1-4H3
• InChIKey: TUCCFHQQQKTSQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(dimethylamino)methyl]phenyl}methyl)[(2-ethylpyrimidin-4-yl)methyl]methylamine
• IUPAC传统名: ({2-[(dimethylamino)methyl]phenyl}methyl)[(2-ethylpyrimidin-4-yl)methyl]methylamine
• 别名: 1-{2-[(dimethylamino)methyl]phenyl}-N-[(2-ethylpyrimidin-4-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): -1.51275
• LogD (pH = 7.4): 1.3831451
• Log P: 2.9526057
• 摩尔折射率: 93.1494 cm^3
• 极化性: 35.871384 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: 2.04
• LOG S: -2.11
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7