N-methyl-N-{1-[2-(pyridin-4-yl)-1H-imidazol-1-yl]propan-2-yl}aniline

• ChemBase编号: 623850
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1(c(ncc1)c1ccncc1)CC(N(c1ccccc1)C)C
• Canonical SMILES: CN(C(Cn1ccnc1c1ccncc1)C)c1ccccc1
• InChI: InChI=1S/C18H20N4/c1-15(21(2)17-6-4-3-5-7-17)14-22-13-12-20-18(22)16-8-10-19-11-9-16/h3-13,15H,14H2,1-2H3
• InChIKey: HTJLIBIOVPHUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[2-(pyridin-4-yl)-1H-imidazol-1-yl]propan-2-yl}aniline
• IUPAC传统名: N-methyl-N-{1-[2-(pyridin-4-yl)imidazol-1-yl]propan-2-yl}aniline
• 别名: N-methyl-N-[1-methyl-2-(2-pyridin-4-yl-1H-imidazol-1-yl)ethyl]aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.607418
• LogD (pH = 7.4): 3.193054
• Log P: 3.2118895
• 摩尔折射率: 99.7906 cm^3
• 极化性: 34.569767 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.64
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5