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

• ChemBase编号: 643277
• 分子式: C21H25N5OS2
• 平均质量: 427.5861
• 单一同位素质量: 427.15005245
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CSc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)SCC(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H25N5OS2/c22-20-24-25-21(29-20)28-12-17(27)26-11-10-15-14-8-4-5-9-16(14)23-18(15)19(26)13-6-2-1-3-7-13/h4-5,8-9,13,19,23H,1-3,6-7,10-12H2,(H2,22,24)
• InChIKey: BWMORWCAFBIVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethanone
• 别名: 5-{[2-(1-cyclohexyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6803155
• LogD (pH = 7.4): 3.680317
• Log P: 3.6803172
• 摩尔折射率: 119.9443 cm^3
• 极化性: 46.25048 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.391034

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -5.91
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4