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

• ChemBase编号: 565636
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: S(=O)(=O)(N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C19H22N4O2S/c1-3-22(2)26(24,25)23-13-11-15-14-8-4-5-9-16(14)21-18(15)19(23)17-10-6-7-12-20-17/h4-10,12,19,21H,3,11,13H2,1-2H3
• InChIKey: PFQUROGAQXKPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-sulfonamide
• IUPAC传统名: N-ethyl-N-methyl-1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-sulfonamide
• 别名: N-ethyl-N-methyl-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): 1.8383904
• LogD (pH = 7.4): 1.8434964
• Log P: 1.8435619
• 摩尔折射率: 101.742 cm^3
• 极化性: 41.373898 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.33
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2