(2-{[(6-methoxypyridin-3-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine

• ChemBase编号: 779712
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(ccc(CN(Cc2c(C)cccc2)CCN(C)C)c1)OC
• Canonical SMILES: COc1ccc(cn1)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C19H27N3O/c1-16-7-5-6-8-18(16)15-22(12-11-21(2)3)14-17-9-10-19(23-4)20-13-17/h5-10,13H,11-12,14-15H2,1-4H3
• InChIKey: VYJRZPONGMNQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(6-methoxypyridin-3-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(6-methoxypyridin-3-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(6-methoxypyridin-3-yl)methyl]-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.050201762
• LogD (pH = 7.4): 1.6245012
• Log P: 3.3902955
• 摩尔折射率: 96.8934 cm^3
• 极化性: 37.44179 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.83
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8