2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-1,3-benzodiazole-4-carboxamide

• ChemBase编号: 829027
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12nc([nH]c2cccc1C(=O)NCc1c(Oc2cnc(cc2)C)nccc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C21H19N5O2/c1-13-8-9-16(12-23-13)28-21-15(5-4-10-22-21)11-24-20(27)17-6-3-7-18-19(17)26-14(2)25-18/h3-10,12H,11H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: BXPBJHWBOUJJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-1,3-benzodiazole-4-carboxamide
• 别名: 2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.529442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.636935
• LogD (pH = 7.4): 1.9668286
• Log P: 1.9721283
• 摩尔折射率: 104.8289 cm^3
• 极化性: 40.976753 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.52
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5