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

• ChemBase编号: 540392
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: CCn1cc(C(=O)NCc2cccnc2n2cncc2)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C21H20N6O2/c1-3-26-12-17(18(28)16-7-6-14(2)25-20(16)26)21(29)24-11-15-5-4-8-23-19(15)27-10-9-22-13-27/h4-10,12-13H,3,11H2,1-2H3,(H,24,29)
• InChIKey: HBGYRXQRGDNMGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.002243
• LogD (pH = 7.4): 1.494457
• Log P: 1.5192249
• 摩尔折射率: 120.261 cm^3
• 极化性: 40.63581 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 0.52
• LOG S: -2.48
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5