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

• ChemBase编号: 581746
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: S(=O)(=O)(N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)CC
• InChI: InChI=1S/C20H24N4O2S/c1-3-23(4-2)27(25,26)24-14-12-16-15-9-5-6-10-17(15)22-19(16)20(24)18-11-7-8-13-21-18/h5-11,13,20,22H,3-4,12,14H2,1-2H3
• InChIKey: SVVOLXCCERDUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-sulfonamide
• IUPAC传统名: N,N-diethyl-1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-sulfonamide
• 别名: N,N-diethyl-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): 2.1951985
• LogD (pH = 7.4): 2.2003043
• Log P: 2.2003698
• 摩尔折射率: 106.4906 cm^3
• 极化性: 43.217533 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3