2-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 762954
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1([nH]c(nc1C)CC)CN1C(c2ncccc2)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC1c1ccccn1)C
• InChI: InChI=1S/C16H22N4/c1-3-16-18-12(2)14(19-16)11-20-10-6-8-15(20)13-7-4-5-9-17-13/h4-5,7,9,15H,3,6,8,10-11H2,1-2H3,(H,18,19)
• InChIKey: NUNXTIWXTRRPLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53443086
• LogD (pH = 7.4): 1.5965834
• Log P: 1.8771708
• 摩尔折射率: 80.3119 cm^3
• 极化性: 31.215927 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -0.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4