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

• ChemBase编号: 647653
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1(c(ncc1)c1ccncc1)Cc1c(CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1Cn1ccnc1c1ccncc1)C
• InChI: InChI=1S/C18H20N4/c1-21(2)13-16-5-3-4-6-17(16)14-22-12-11-20-18(22)15-7-9-19-10-8-15/h3-12H,13-14H2,1-2H3
• InChIKey: RSURCTVRCTVLRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1616294
• LogD (pH = 7.4): 1.000882
• Log P: 2.5514195
• 摩尔折射率: 100.0095 cm^3
• 极化性: 34.96574 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: 1.95
• LOG S: -1.99
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5