N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 490595
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)c1ncc(nc1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H17N5O2/c1-10-8-19-14(9-18-10)16(22)17-6-5-15-20-12-4-3-11(23-2)7-13(12)21-15/h3-4,7-9H,5-6H2,1-2H3,(H,17,22)(H,20,21)
• InChIKey: OSLQETZFAJGRAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.741436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06844009
• LogD (pH = 7.4): 0.2852651
• Log P: 0.29267704
• 摩尔折射率: 83.9515 cm^3
• 极化性: 33.25012 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: 1.77
• LOG S: -4.11
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4