2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 666272
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(NCc1ncc(nc1)C)COCc1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H19N5O2/c1-11-3-4-14-15(5-11)22-16(21-14)9-24-10-17(23)20-8-13-7-18-12(2)6-19-13/h3-7H,8-10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: JPWNTKPOAQLBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-[(5-methylpyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.383532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.007684124
• LogD (pH = 7.4): 0.11691117
• Log P: 0.11855566
• 摩尔折射率: 88.0754 cm^3
• 极化性: 35.232925 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.33
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6