3-methyl-N-{2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyridin-2-amine

• ChemBase编号: 709039
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(ncccc1C)NCCNCc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1CNCCNc1ncccc1C
• InChI: InChI=1S/C19H25N3O/c1-15(2)14-23-18-9-5-4-8-17(18)13-20-11-12-22-19-16(3)7-6-10-21-19/h4-10,20H,1,11-14H2,2-3H3,(H,21,22)
• InChIKey: DFBLPJJYWLNIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyridin-2-amine
• IUPAC传统名: 3-methyl-N-{2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyridin-2-amine
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3837939
• LogD (pH = 7.4): 2.2304976
• Log P: 3.5132399
• 摩尔折射率: 96.6945 cm^3
• 极化性: 36.806942 Å^3
• 极化表面积: 46.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.23
• LOG S: -4.08
• 极化表面积: 46.18 Å^2
• 可自由旋转的化学键: 9