methyl[(1-phenylpyrrolidin-3-yl)methyl]{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 353890
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(n(cnc1)C(C)C)CN(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1cncn1C(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H28N4/c1-16(2)23-15-20-11-19(23)14-21(3)12-17-9-10-22(13-17)18-7-5-4-6-8-18/h4-8,11,15-17H,9-10,12-14H2,1-3H3
• InChIKey: LZDQAINMTVWBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenylpyrrolidin-3-yl)methyl]{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropylimidazol-4-yl)methyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: 1-(1-isopropyl-1H-imidazol-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14245932
• LogD (pH = 7.4): 1.7274587
• Log P: 2.688748
• 摩尔折射率: 97.5649 cm^3
• 极化性: 37.030598 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: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.38
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6