5-{[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 649799
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: n1c(N(C)C)ccc(c1)CN(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CN(C)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H28N4/c1-21(2)14-17-8-6-7-9-18(17)15-23(5)13-16-10-11-19(20-12-16)22(3)4/h6-12H,13-15H2,1-5H3
• InChIKey: CMIMBLRHEMPKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[{2-[(dimethylamino)methyl]benzyl}(methyl)amino]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6209562
• LogD (pH = 7.4): 0.804864
• Log P: 3.0653415
• 摩尔折射率: 100.3412 cm^3
• 极化性: 37.992428 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.01
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7