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

• ChemBase编号: 821190
• 分子式: C23H22N4O5S2
• 平均质量: 498.57458
• 单一同位素质量: 498.10316182
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(C(=O)c1nccnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCc2c(C1)cccc2)C(=O)c1cnccn1
• InChI: InChI=1S/C23H22N4O5S2/c1-32-22(29)20-17-7-10-26(21(28)18-12-24-8-9-25-18)14-19(17)33-23(20)34(30,31)27-11-6-15-4-2-3-5-16(15)13-27/h2-5,8-9,12H,6-7,10-11,13-14H2,1H3
• InChIKey: XOOIDDIWIJKVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(pyrazine-2-carbonyl)-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-6-(pyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-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): 1.8862039
• LogD (pH = 7.4): 1.8862041
• Log P: 1.8862041
• 摩尔折射率: 126.1148 cm^3
• 极化性: 48.66453 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: 1.96
• LOG S: -3.26
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3