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

• ChemBase编号: 427876
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1(cncc1)c1ccc(CN(Cc2c(cncc2)C)C)cc1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H20N4/c1-15-11-19-8-7-17(15)13-21(2)12-16-3-5-18(6-4-16)22-10-9-20-14-22/h3-11,14H,12-13H2,1-2H3
• InChIKey: MJDVPZMKDGBVNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.58020544
• LogD (pH = 7.4): 1.6009736
• Log P: 2.698029
• 摩尔折射率: 100.046 cm^3
• 极化性: 34.97123 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: 2.58
• LOG S: -1.23
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5