methyl[(6-methylpyridin-2-yl)methyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 400011
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: n1c(CN(C(Cc2nccc(c2)C)C)C)cccc1C
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1cccc(n1)C)C)C
• InChI: InChI=1S/C17H23N3/c1-13-8-9-18-17(10-13)11-15(3)20(4)12-16-7-5-6-14(2)19-16/h5-10,15H,11-12H2,1-4H3
• InChIKey: XJXGDCUEMJGGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(6-methylpyridin-2-yl)methyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[(6-methylpyridin-2-yl)methyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-methyl-1-(4-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): 0.2372403
• LogD (pH = 7.4): 2.025251
• Log P: 2.665094
• 摩尔折射率: 82.606 cm^3
• 极化性: 32.343807 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: 2.39
• LOG S: -0.9
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5