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

• ChemBase编号: 445231
• 分子式: C13H24N4
• 平均质量: 236.35646
• 单一同位素质量: 236.20009679
• SMILES: c1(c(nc[nH]1)C)CN(CCN1CCCC1)CC
• Canonical SMILES: CCN(Cc1[nH]cnc1C)CCN1CCCC1
• InChI: InChI=1S/C13H24N4/c1-3-16(8-9-17-6-4-5-7-17)10-13-12(2)14-11-15-13/h11H,3-10H2,1-2H3,(H,14,15)
• InChIKey: BSHHCDATGVYKDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.3722546
• LogD (pH = 7.4): -1.4246606
• Log P: 0.6287938
• 摩尔折射率: 72.3332 cm^3
• 极化性: 27.810144 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.055676
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.64
• LOG S: -1.32
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3