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

• ChemBase编号: 860157
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(n(cnc1)C(C)C)CN(CCn1c(ncc1)C)C
• Canonical SMILES: CN(Cc1cncn1C(C)C)CCn1ccnc1C
• InChI: InChI=1S/C14H23N5/c1-12(2)19-11-15-9-14(19)10-17(4)7-8-18-6-5-16-13(18)3/h5-6,9,11-12H,7-8,10H2,1-4H3
• InChIKey: ADVKQNQGKUNOSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7739611
• LogD (pH = 7.4): 0.15468147
• Log P: 0.7432244
• 摩尔折射率: 77.8783 cm^3
• 极化性: 29.566565 Å^3
• 极化表面积: 38.88 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: 0.49
• LOG S: -0.52
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6