2-(2,3-dimethylphenyl)-4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}pyridine

• ChemBase编号: 443508
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(n(ccn1)C)CN1CC(c2cc(c3c(c(ccc3)C)C)ncc2)CC1
• Canonical SMILES: Cc1cccc(c1C)c1nccc(c1)C1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C22H26N4/c1-16-5-4-6-20(17(16)2)21-13-18(7-9-23-21)19-8-11-26(14-19)15-22-24-10-12-25(22)3/h4-7,9-10,12-13,19H,8,11,14-15H2,1-3H3
• InChIKey: MVGIJGLYFIYYJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5049968
• LogD (pH = 7.4): 3.1819491
• Log P: 3.8398354
• 摩尔折射率: 106.5765 cm^3
• 极化性: 42.077858 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.28
• LOG S: -3.52
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4