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

• ChemBase编号: 651337
• 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(C(c1cnccc1)C)C
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C18H26N4/c1-14(16-8-5-9-19-11-16)22(2)13-17-12-20-18(21-17)10-15-6-3-4-7-15/h5,8-9,11-12,14-15H,3-4,6-7,10,13H2,1-2H3,(H,20,21)
• InChIKey: UTSXKAVWQCPJGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2357401
• LogD (pH = 7.4): 2.5858119
• Log P: 2.78162
• 摩尔折射率: 89.5248 cm^3
• 极化性: 34.98195 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: 2.14
• LOG S: -0.9
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6