2-(dimethyl-1,3-thiazol-5-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 669289
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)Cc1sc(nc1C)C
• Canonical SMILES: Cc1nc(c(s1)CC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H22N4OS/c1-14-20(29-15(2)25-14)13-21(28)27-12-10-17-16-7-3-4-8-18(16)26-22(17)23(27)19-9-5-6-11-24-19/h3-9,11,23,26H,10,12-13H2,1-2H3
• InChIKey: WWALQKSQBSDRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-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-(dimethyl-1,3-thiazol-5-yl)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1441765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8730628
• LogD (pH = 7.4): 2.880331
• Log P: 2.8804243
• 摩尔折射率: 113.5709 cm^3
• 极化性: 44.79053 Å^3
• 极化表面积: 61.88 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: 3.72
• LOG S: -6.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3