N,N-dimethyl-1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-sulfonamide

• ChemBase编号: 511583
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: S(=O)(=O)(N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C18H20N4O2S/c1-21(2)25(23,24)22-12-10-14-13-7-3-4-8-15(13)20-17(14)18(22)16-9-5-6-11-19-16/h3-9,11,18,20H,10,12H2,1-2H3
• InChIKey: ZEYDGLIFRIGERW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-sulfonamide
• IUPAC传统名: N,N-dimethyl-1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-sulfonamide
• 别名: N,N-dimethyl-1-pyridin-2-yl-1,3,4,9-tetrahydro-2H-beta-carboline-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 15.122501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4815822
• LogD (pH = 7.4): 1.4866884
• Log P: 1.486754
• 摩尔折射率: 96.9934 cm^3
• 极化性: 39.530552 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.08
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1