2-(1H-imidazole-5-carbonyl)-6-methyl-5-[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 674885
• 分子式: C19H16N6O2S
• 平均质量: 392.43434
• 单一同位素质量: 392.10554478
• SMILES: c1(nc(on1)c1sccc1)c1c2c(CN(C(=O)c3[nH]cnc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccs1)CCN(C2)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C19H16N6O2S/c1-11-16(17-23-18(27-24-17)15-3-2-6-28-15)13-4-5-25(9-12(13)7-21-11)19(26)14-8-20-10-22-14/h2-3,6-8,10H,4-5,9H2,1H3,(H,20,22)
• InChIKey: SAXYJCDIAAGLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazole-5-carbonyl)-6-methyl-5-[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(3H-imidazole-4-carbonyl)-6-methyl-5-[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(1H-imidazol-5-ylcarbonyl)-6-methyl-5-[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 9.441024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3200395
• LogD (pH = 7.4): 1.496761
• Log P: 1.503323
• 摩尔折射率: 126.1376 cm^3
• 极化性: 39.621574 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.4
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3