{[2-(azocan-1-yl)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine

• ChemBase编号: 440640
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1c(c(nc(c1C)C)C)CNCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: Cc1nc(C)c(nc1CNCc1cccnc1N1CCCCCCC1)C
• InChI: InChI=1S/C21H31N5/c1-16-17(2)25-20(18(3)24-16)15-22-14-19-10-9-11-23-21(19)26-12-7-5-4-6-8-13-26/h9-11,22H,4-8,12-15H2,1-3H3
• InChIKey: BWEOPXQHFQCTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocan-1-yl)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[2-(azocan-1-yl)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine
• 别名: 1-[2-(1-azocanyl)-3-pyridinyl]-N-[(3,5,6-trimethyl-2-pyrazinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8787195
• LogD (pH = 7.4): 2.344617
• Log P: 2.5206378
• 摩尔折射率: 106.7863 cm^3
• 极化性: 41.041935 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.45
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5