methyl[(4-methyl-1H-imidazol-5-yl)methyl]{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine

• ChemBase编号: 721916
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: c1(c(nc[nH]1)C)CN(CC1CN(CC(C)C)CC1)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)CC1CCN(C1)CC(C)C
• InChI: InChI=1S/C15H28N4/c1-12(2)7-19-6-5-14(9-19)8-18(4)10-15-13(3)16-11-17-15/h11-12,14H,5-10H2,1-4H3,(H,16,17)
• InChIKey: IHFRLHBYDYHGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-5-yl)methyl]{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-3H-imidazol-4-yl)methyl]{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• 别名: 1-(1-isobutylpyrrolidin-3-yl)-N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.056088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8865812
• LogD (pH = 7.4): -2.0357058
• Log P: 1.176242
• 摩尔折射率: 81.338 cm^3
• 极化性: 31.499622 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.49
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6