methyl 2-(azepane-1-sulfonyl)-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 777731
• 分子式: C20H24N4O5S2
• 平均质量: 464.55836
• 单一同位素质量: 464.11881189
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)c1nccnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)c1nccnc1
• InChI: InChI=1S/C20H24N4O5S2/c1-29-19(26)17-14-6-11-23(18(25)15-12-21-7-8-22-15)13-16(14)30-20(17)31(27,28)24-9-4-2-3-5-10-24/h7-8,12H,2-6,9-11,13H2,1H3
• InChIKey: DOGOKCHRODMOJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-(pyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-(2-pyrazinylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4167771
• LogD (pH = 7.4): 1.4167774
• Log P: 1.4167774
• 摩尔折射率: 114.9356 cm^3
• 极化性: 44.650208 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.27
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3