(1H-imidazol-2-ylmethyl)(methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 339794
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c([nH]cc1)CN(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C17H24N4/c1-20(14-17-18-8-9-19-17)12-15-6-2-3-7-16(15)13-21-10-4-5-11-21/h2-3,6-9H,4-5,10-14H2,1H3,(H,18,19)
• InChIKey: DXFADSVFTJATJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[2-(pyrrolidin-1-ylmethyl)benzyl]amine

理论计算性质

JChem

• Acid pKa: 12.618684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3031182
• LogD (pH = 7.4): -0.010928011
• Log P: 1.9410064
• 摩尔折射率: 87.5788 cm^3
• 极化性: 33.813293 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: 1.99
• LOG S: -1.97
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6