2-[3-(2-methyl-1H-imidazol-1-yl)propanamido]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 556066
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)NCc2ncccc2)c(NC(=O)CCn2c(ncc2)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)NCc1ccccn1)CCn1ccnc1C
• InChI: InChI=1S/C20H21N5O2/c1-15-21-11-13-25(15)12-9-19(26)24-18-8-3-2-7-17(18)20(27)23-14-16-6-4-5-10-22-16/h2-8,10-11,13H,9,12,14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: JFEMSQXVNSSTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methyl-1H-imidazol-1-yl)propanamido]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 2-[3-(2-methylimidazol-1-yl)propanamido]-N-(pyridin-2-ylmethyl)benzamide
• 别名: 2-{[3-(2-methyl-1H-imidazol-1-yl)propanoyl]amino}-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.593115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63296384
• LogD (pH = 7.4): 1.4194554
• Log P: 1.6634035
• 摩尔折射率: 103.3201 cm^3
• 极化性: 38.595108 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.49
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7