{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 854076
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: n1c(c[nH]c1CC1CCCC1)CN(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C21H26N4/c1-25(14-18-9-4-8-17-10-5-11-22-21(17)18)15-19-13-23-20(24-19)12-16-6-2-3-7-16/h4-5,8-11,13,16H,2-3,6-7,12,14-15H2,1H3,(H,23,24)
• InChIKey: XDKVBEHCEHIWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine
• 别名: 1-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.259258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8349829
• LogD (pH = 7.4): 3.3719022
• Log P: 3.740372
• 摩尔折射率: 101.1842 cm^3
• 极化性: 40.715153 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: 3.15
• LOG S: -3.32
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6