methyl[(6-methylpyridin-2-yl)methyl][1-(3-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 347983
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: C(c1ncccc1C)C(N(Cc1nc(ccc1)C)C)C
• Canonical SMILES: CN(C(Cc1ncccc1C)C)Cc1cccc(n1)C
• InChI: InChI=1S/C17H23N3/c1-13-7-6-10-18-17(13)11-15(3)20(4)12-16-9-5-8-14(2)19-16/h5-10,15H,11-12H2,1-4H3
• InChIKey: ZEFIQJAOGHDACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(6-methylpyridin-2-yl)methyl][1-(3-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[(6-methylpyridin-2-yl)methyl][1-(3-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-methyl-1-(3-methylpyridin-2-yl)-N-[(6-methylpyridin-2-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25485304
• LogD (pH = 7.4): 2.0265155
• Log P: 2.665094
• 摩尔折射率: 82.606 cm^3
• 极化性: 32.34535 Å^3
• 极化表面积: 29.02 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: 2.34
• LOG S: -0.85
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5