1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 472267
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: N1(C(CN(c2ncccn2)CC1)C(=O)O)C(=O)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)c1ccc2c(c1)nc([nH]2)C)c1ncccn1
• InChI: InChI=1S/C18H18N6O3/c1-11-21-13-4-3-12(9-14(13)22-11)16(25)24-8-7-23(10-15(24)17(26)27)18-19-5-2-6-20-18/h2-6,9,15H,7-8,10H2,1H3,(H,21,22)(H,26,27)
• InChIKey: MEFVXZQELYVNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7477753
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0028688
• LogD (pH = 7.4): -2.3401775
• Log P: -0.8284746
• 摩尔折射率: 97.2698 cm^3
• 极化性: 37.212414 Å^3
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.3
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 3