N,N-diethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 709644
• 分子式: C17H23N5O3S2
• 平均质量: 409.52622
• 单一同位素质量: 409.12423162
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)N(CC)CC)CCc2cc1
• Canonical SMILES: CCN(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)CC
• InChI: InChI=1S/C17H23N5O3S2/c1-4-21(5-2)17(23)22-9-8-13-6-7-15(10-14(13)11-22)27(24,25)20-16-19-18-12(3)26-16/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: JXNIXOOCHLGFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N,N-diethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N,N-diethyl-7-{[(5-methyl-1,3,4-thiadiazol-2-yl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 6.572964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.047792
• LogD (pH = 7.4): 0.4384778
• Log P: 1.078874
• 摩尔折射率: 106.2262 cm^3
• 极化性: 40.312634 Å^3
• 极化表面积: 95.5 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: 2.27
• LOG S: -4.12
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4