N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 851955
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)NCCn1c(c(nc1)C)C
• Canonical SMILES: CCn1cc(C(=O)NCCn2cnc(c2C)C)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C19H23N5O2/c1-5-23-10-16(17(25)15-7-6-12(2)22-18(15)23)19(26)20-8-9-24-11-21-13(3)14(24)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,26)
• InChIKey: XDSKTHVNWLYMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.932416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13592328
• LogD (pH = 7.4): 0.7264985
• Log P: 0.8926605
• 摩尔折射率: 101.2251 cm^3
• 极化性: 37.306072 Å^3
• 极化表面积: 80.12 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: 1.1
• LOG S: -2.72
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5