1-{1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 853557
• 分子式: C20H24N4OS2
• 平均质量: 400.56076
• 单一同位素质量: 400.13915341
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)C(=O)CSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H24N4OS2/c1-12-22-23-19(27-12)26-11-16(25)24-10-9-14-13-7-5-6-8-15(13)21-17(14)18(24)20(2,3)4/h5-8,18,21H,9-11H2,1-4H3
• InChIKey: SFEPNTWNIZFOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{1-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: 1-tert-butyl-2-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.278612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4560761
• LogD (pH = 7.4): 3.4560785
• Log P: 3.4560785
• 摩尔折射率: 112.6086 cm^3
• 极化性: 43.92345 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: 2.98
• LOG S: -5.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4