N-[2-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase编号: 749047
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)N(C)C
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H20N4O3S/c1-20(2)25(23,24)21-10-8-13-6-7-15(11-14(13)12-21)19-17(22)16-5-3-4-9-18-16/h3-7,9,11H,8,10,12H2,1-2H3,(H,19,22)
• InChIKey: ZTSHWQMZKPRZTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.671063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92781925
• LogD (pH = 7.4): 0.9278224
• Log P: 0.9278247
• 摩尔折射率: 97.3552 cm^3
• 极化性: 37.37424 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.61
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 2