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

• ChemBase编号: 692299
• 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)c1ccncc1)c2)N(C)C
• Canonical SMILES: O=C(c1ccncc1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H20N4O3S/c1-20(2)25(23,24)21-10-7-13-3-4-16(11-15(13)12-21)19-17(22)14-5-8-18-9-6-14/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,19,22)
• InChIKey: SRSDXNJHUKZKFS-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-4-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.211026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54173577
• LogD (pH = 7.4): 0.54197073
• Log P: 0.54197437
• 摩尔折射率: 97.7272 cm^3
• 极化性: 37.36902 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: 0.9
• LOG S: -4.33
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 2