3-methyl-N-[2-(5-methyl-4-phenyl-1H-imidazol-1-yl)ethyl]pyridin-2-amine

• ChemBase编号: 828526
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1c(c(n(c1)CCNc1ncccc1C)C)c1ccccc1
• Canonical SMILES: Cc1n(CCNc2ncccc2C)cnc1c1ccccc1
• InChI: InChI=1S/C18H20N4/c1-14-7-6-10-19-18(14)20-11-12-22-13-21-17(15(22)2)16-8-4-3-5-9-16/h3-10,13H,11-12H2,1-2H3,(H,19,20)
• InChIKey: SEUVALMEPDVTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(5-methyl-4-phenyl-1H-imidazol-1-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]pyridin-2-amine
• 别名: 3-methyl-N-[2-(5-methyl-4-phenyl-1H-imidazol-1-yl)ethyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5552787
• LogD (pH = 7.4): 3.2765396
• Log P: 3.4757943
• 摩尔折射率: 91.304 cm^3
• 极化性: 35.11599 Å^3
• 极化表面积: 42.74 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: 1
• Log P: 3.46
• LOG S: -4.29
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5