{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 778344
• 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(c2cnccc2)C)C)cc1
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H20N4/c1-15(17-4-3-9-19-12-17)21(2)13-16-5-7-18(8-6-16)22-11-10-20-14-22/h3-12,14-15H,13H2,1-2H3
• InChIKey: HITLTEJBUJYCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: {[4-(imidazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-[4-(1H-imidazol-1-yl)benzyl]-N-methyl-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7138328
• LogD (pH = 7.4): 1.4575356
• Log P: 2.6011827
• 摩尔折射率: 99.4236 cm^3
• 极化性: 35.050842 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