ethyl[(1-ethylpyrrolidin-3-yl)methyl][(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 553044
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: c1(n(ccn1)C)CN(CC1CN(CC1)CC)CC
• Canonical SMILES: CCN(Cc1nccn1C)CC1CCN(C1)CC
• InChI: InChI=1S/C14H26N4/c1-4-17-8-6-13(10-17)11-18(5-2)12-14-15-7-9-16(14)3/h7,9,13H,4-6,8,10-12H2,1-3H3
• InChIKey: MSNKTVJDMNCVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethylpyrrolidin-3-yl)methyl][(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ethyl[(1-ethylpyrrolidin-3-yl)methyl][(1-methylimidazol-2-yl)methyl]amine
• 别名: N-[(1-ethylpyrrolidin-3-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4876335
• LogD (pH = 7.4): -1.5614414
• Log P: 0.8910259
• 摩尔折射率: 76.8457 cm^3
• 极化性: 29.650436 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.62
• LOG S: -1.41
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6