N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 755091
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1nc2ncccc2cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(n1)nccc2)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C21H21N5O/c1-3-26(12-10-19-23-16-8-6-14(2)13-18(16)24-19)21(27)17-9-7-15-5-4-11-22-20(15)25-17/h4-9,11,13H,3,10,12H2,1-2H3,(H,23,24)
• InChIKey: DNDDNIFVKJHCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,8-naphthyridine-2-carboxamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6732056
• LogD (pH = 7.4): 3.1030495
• Log P: 3.1132152
• 摩尔折射率: 105.2343 cm^3
• 极化性: 41.275234 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.72
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5