[2-(azepan-1-yl)ethyl](ethyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 619101
• 分子式: C17H32N4
• 平均质量: 292.46278
• 单一同位素质量: 292.26269704
• SMILES: c1([nH]c(nc1C)CC)CN(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(Cc1[nH]c(nc1C)CC)CCN1CCCCCC1
• InChI: InChI=1S/C17H32N4/c1-4-17-18-15(3)16(19-17)14-20(5-2)12-13-21-10-8-6-7-9-11-21/h4-14H2,1-3H3,(H,18,19)
• InChIKey: NKRUMUFZXMZWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl](ethyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl](ethyl)[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: (2-azepan-1-ylethyl)ethyl[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.46344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1468728
• LogD (pH = 7.4): -0.094730854
• Log P: 2.3415318
• 摩尔折射率: 90.6028 cm^3
• 极化性: 35.110016 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.36
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7