{[2-(azocan-1-yl)pyridin-3-yl]methyl}[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 354132
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1(c(ncc1CNCc1c(N2CCCCCCC2)nccc1)C)C
• Canonical SMILES: Cc1ncc(n1C)CNCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H29N5/c1-16-22-15-18(23(16)2)14-20-13-17-9-8-10-21-19(17)24-11-6-4-3-5-7-12-24/h8-10,15,20H,3-7,11-14H2,1-2H3
• InChIKey: HZMOKVDLJSTOBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19332899
• LogD (pH = 7.4): 2.159751
• Log P: 2.6286721
• 摩尔折射率: 100.0175 cm^3
• 极化性: 37.8745 Å^3
• 极化表面积: 45.98 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: 2.31
• LOG S: -4.41
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5