2-[2-(3-methylphenyl)pyrimidin-5-yl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 534685
• 分子式: C19H14N4O2
• 平均质量: 330.34006
• 单一同位素质量: 330.11167571
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C19H14N4O2/c1-11-3-2-4-12(7-11)17-20-9-14(10-21-17)18-22-15-6-5-13(19(24)25)8-16(15)23-18/h2-10H,1H3,(H,22,23)(H,24,25)
• InChIKey: ZKSGOLWSQIURBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methylphenyl)pyrimidin-5-yl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-[2-(3-methylphenyl)pyrimidin-5-yl]-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-[2-(3-methylphenyl)pyrimidin-5-yl]-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9622717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9951217
• LogD (pH = 7.4): 0.5271562
• Log P: 2.5886497
• 摩尔折射率: 114.4429 cm^3
• 极化性: 37.522648 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.99
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3