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

• ChemBase编号: 638911
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(cn(c(c1)CN(CCCc1n(ccn1)C)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)CCCc1nccn1C
• InChI: InChI=1S/C16H24N4O/c1-13(21)14-10-15(20(4)11-14)12-18(2)8-5-6-16-17-7-9-19(16)3/h7,9-11H,5-6,8,12H2,1-4H3
• InChIKey: DKLQHXGCOCWWGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896901
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0580363
• LogD (pH = 7.4): 0.2951077
• Log P: 1.1243709
• 摩尔折射率: 85.782 cm^3
• 极化性: 32.357784 Å^3
• 极化表面积: 43.06 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: 0.6
• LOG S: -0.81
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 7