N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 397573
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(C1)CNC(=O)C=C(C)C)C
• InChI: InChI=1S/C17H28N4O/c1-5-16-19-13(4)15(20-16)11-21-7-6-14(10-21)9-18-17(22)8-12(2)3/h8,14H,5-7,9-11H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: RKXHSCLEBVJWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.98
• 极化表面积: 61.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.447978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9539772
• LogD (pH = 7.4): 0.22862282
• Log P: 1.145047
• 摩尔折射率: 90.6391 cm^3
• 极化性: 34.531654 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6