{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 464037
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1(cncc1)c1ccc(CN(C(c2ncccc2)C)C)cc1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H20N4/c1-15(18-5-3-4-10-20-18)21(2)13-16-6-8-17(9-7-16)22-12-11-19-14-22/h3-12,14-15H,13H2,1-2H3
• InChIKey: FQPNLLFYDDGFRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2597172
• LogD (pH = 7.4): 2.3620548
• Log P: 2.8348439
• 摩尔折射率: 98.9765 cm^3
• 极化性: 35.051792 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -1.12
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5