2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 642249
• 分子式: C22H20N4OS2
• 平均质量: 420.5504
• 单一同位素质量: 420.10785328
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CSc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)SCC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20N4OS2/c1-14-12-28-22(24-14)29-13-19(27)26-11-9-16-15-6-2-3-7-17(15)25-20(16)21(26)18-8-4-5-10-23-18/h2-8,10,12,21,25H,9,11,13H2,1H3
• InChIKey: SNYCUDMXDOIIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.144018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.460767
• LogD (pH = 7.4): 3.4662185
• Log P: 3.4662886
• 摩尔折射率: 116.5029 cm^3
• 极化性: 46.10608 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4