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

• ChemBase编号: 673871
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c2n(ccn2)C)n(ccn1)CCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCn1ccnc1c1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C18H23N5/c1-21(11-8-16-6-4-3-5-7-16)14-15-23-13-10-20-18(23)17-19-9-12-22(17)2/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3
• InChIKey: MMRUAUOJUCTKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl})(2-phenylethyl)amine
• IUPAC传统名: methyl({2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]ethyl})(2-phenylethyl)amine
• 别名: N-methyl-2-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)-N-(2-phenylethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.76833755
• LogD (pH = 7.4): 0.8420824
• Log P: 2.6177518
• 摩尔折射率: 114.2147 cm^3
• 极化性: 35.49218 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.94
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7