{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 571490
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1c(c[nH]c1CC1CCCC1)CN(Cc1ncccc1C)C
• Canonical SMILES: CN(Cc1ncccc1C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C18H26N4/c1-14-6-5-9-19-17(14)13-22(2)12-16-11-20-18(21-16)10-15-7-3-4-8-15/h5-6,9,11,15H,3-4,7-8,10,12-13H2,1-2H3,(H,20,21)
• InChIKey: PQHSEMPPWSMDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.259244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7045033
• LogD (pH = 7.4): 2.87695
• Log P: 2.9599383
• 摩尔折射率: 89.625 cm^3
• 极化性: 34.905014 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -0.99
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6