1-[1-methyl-5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 690971
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(cn(c(c1)CN(CCn1c(ncc1)C)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)CCn1ccnc1C
• InChI: InChI=1S/C15H22N4O/c1-12(20)14-9-15(18(4)10-14)11-17(3)7-8-19-6-5-16-13(19)2/h5-6,9-10H,7-8,11H2,1-4H3
• InChIKey: FJQMKVKEBQSRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-methyl-5-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)pyrrol-3-yl]ethanone
• 别名: 1-[1-methyl-5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.8969
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6621854
• LogD (pH = 7.4): 0.29891193
• Log P: 0.7258431
• 摩尔折射率: 80.9177 cm^3
• 极化性: 30.516289 Å^3
• 极化表面积: 43.06 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: 0.48
• LOG S: -0.6
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6