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

• ChemBase编号: 525726
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(nc(c(cn1)C(NCc1cnc(nc1)C)C)C)N1CCCCCCC1
• Canonical SMILES: Cc1ncc(cn1)CNC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C20H30N6/c1-15(21-11-18-12-22-17(3)23-13-18)19-14-24-20(25-16(19)2)26-9-7-5-4-6-8-10-26/h12-15,21H,4-11H2,1-3H3
• InChIKey: PJGDCJAWTPMEOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.501072
• LogD (pH = 7.4): 2.2467642
• Log P: 2.9074376
• 摩尔折射率: 106.6005 cm^3
• 极化性: 40.21886 Å^3
• 极化表面积: 66.83 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: 2.23
• LOG S: -4.57
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5