1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-2-(1H-indol-3-yl)ethan-1-one

• ChemBase编号: 828143
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3c[nH]c4c3cccc4)CC2)cnc1C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N5O3S/c1-15-20(13-25-31(29,30)26(2)3)18-8-9-27(14-17(18)12-23-15)22(28)10-16-11-24-21-7-5-4-6-19(16)21/h4-7,11-12,24-25H,8-10,13-14H2,1-3H3
• InChIKey: UFVRBSQAIVVFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)-2-(1H-indol-3-yl)ethanone
• 别名: N'-{[7-(1H-indol-3-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.870185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28994015
• LogD (pH = 7.4): 0.4563998
• Log P: 0.45917657
• 摩尔折射率: 120.5108 cm^3
• 极化性: 48.023914 Å^3
• 极化表面积: 98.4 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: 6
• 质子供体: 2
• Log P: 3.22
• LOG S: -5.38
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4