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

• ChemBase编号: 606964
• 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(NCc1cn(nc1)CC)C)C)N1CCCCCCC1
• Canonical SMILES: CCn1ncc(c1)CNC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C20H32N6/c1-4-26-15-18(13-23-26)12-21-16(2)19-14-22-20(24-17(19)3)25-10-8-6-5-7-9-11-25/h13-16,21H,4-12H2,1-3H3
• InChIKey: STWXKUGTVXDYFL-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-ethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(1-ethylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6979429
• LogD (pH = 7.4): 2.4325795
• Log P: 3.191504
• 摩尔折射率: 118.9638 cm^3
• 极化性: 40.653656 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.87
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5