2-(1H-imidazole-2-carbonyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 402126
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: S(=O)(=O)(N(Cc1cnccc1)C)c1cc2CN(C(=O)c3ncc[nH]3)CCc2cc1
• Canonical SMILES: O=C(c1ncc[nH]1)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C20H21N5O3S/c1-24(13-15-3-2-7-21-12-15)29(27,28)18-5-4-16-6-10-25(14-17(16)11-18)20(26)19-22-8-9-23-19/h2-5,7-9,11-12H,6,10,13-14H2,1H3,(H,22,23)
• InChIKey: AXBJSRPYTDEPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazole-2-carbonyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(1H-imidazole-2-carbonyl)-N-methyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(1H-imidazol-2-ylcarbonyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.816806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78119767
• LogD (pH = 7.4): 0.8522357
• Log P: 0.85485834
• 摩尔折射率: 109.691 cm^3
• 极化性: 42.052658 Å^3
• 极化表面积: 99.26 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: 0.5
• LOG S: -1.33
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4