2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 398874
• 分子式: C19H18N4O3S2
• 平均质量: 414.50122
• 单一同位素质量: 414.08203246
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3nccnc3)CC2)cc1)NCc1sccc1
• Canonical SMILES: O=C(c1cnccn1)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C19H18N4O3S2/c24-19(18-12-20-6-7-21-18)23-8-5-14-10-17(4-3-15(14)13-23)28(25,26)22-11-16-2-1-9-27-16/h1-4,6-7,9-10,12,22H,5,8,11,13H2
• InChIKey: XFMMNEOGLAVZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(pyrazin-2-ylcarbonyl)-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.11227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4531571
• LogD (pH = 7.4): 1.4524212
• Log P: 1.4531666
• 摩尔折射率: 106.7233 cm^3
• 极化性: 41.18279 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.05
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4