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

• ChemBase编号: 331895
• 分子式: C20H17N5O2S
• 平均质量: 391.44628
• 单一同位素质量: 391.11029581
• SMILES: c1(nc(on1)c1[nH]ccc1)c1c2c(CN(C(=O)c3sccc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1[nH]ccc1)C)c1cccs1
• InChI: InChI=1S/C20H17N5O2S/c1-12-17(18-23-19(27-24-18)15-4-2-7-21-15)14-6-8-25(11-13(14)10-22-12)20(26)16-5-3-9-28-16/h2-5,7,9-10,21H,6,8,11H2,1H3
• InChIKey: VQZKMMSXCGYFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-(thiophene-2-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-(2-thienylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 13.205729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.961179
• LogD (pH = 7.4): 2.984178
• Log P: 2.9844804
• 摩尔折射率: 127.9416 cm^3
• 极化性: 40.473267 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.93
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3