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

• ChemBase编号: 587222
• 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(NCc1c(n(nc1)C)C)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NCc1cnn(c1C)C
• InChI: InChI=1S/C20H32N6/c1-15(21-12-18-13-23-25(4)17(18)3)19-14-22-20(24-16(19)2)26-10-8-6-5-7-9-11-26/h13-15,21H,5-12H2,1-4H3
• InChIKey: LNDGPKZIAHJFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}[(1,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]-N-[(1,5-dimethyl-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): 0.4840932
• LogD (pH = 7.4): 2.216882
• Log P: 3.0342574
• 摩尔折射率: 119.3649 cm^3
• 极化性: 40.574432 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: 2.52
• LOG S: -4.96
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5