{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 728369
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(nc(c(cn1)C(NCc1n(c(nc1)C)C)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NCc1cnc(n1C)C
• InChI: InChI=1S/C20H32N6/c1-15(21-12-18-13-22-17(3)25(18)4)19-14-23-20(24-16(19)2)26-10-8-6-5-7-9-11-26/h13-15,21H,5-12H2,1-4H3
• InChIKey: NAIYPFAXFGQITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(2,3-dimethylimidazol-4-yl)methyl]amine
• 别名: 1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]-N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0030196756
• LogD (pH = 7.4): 1.982801
• Log P: 2.5551078
• 摩尔折射率: 107.4815 cm^3
• 极化性: 40.582504 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.5
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5