N-{2-[(2,5-dimethylthiophen-3-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase编号: 531301
• 分子式: C21H21N3O3S2
• 平均质量: 427.53974
• 单一同位素质量: 427.10243355
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C21H21N3O3S2/c1-14-11-20(15(2)28-14)29(26,27)24-10-8-16-6-7-18(12-17(16)13-24)23-21(25)19-5-3-4-9-22-19/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,23,25)
• InChIKey: RTSMIQUNUAKKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,5-dimethylthiophen-3-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-[2-(2,5-dimethylthiophen-3-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• 别名: N-{2-[(2,5-dimethyl-3-thienyl)sulfonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.671205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1232123
• LogD (pH = 7.4): 4.1232142
• Log P: 4.1232166
• 摩尔折射率: 116.1545 cm^3
• 极化性: 43.924667 Å^3
• 极化表面积: 79.37 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: 4.21
• LOG S: -5.31
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3