2-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazine

• ChemBase编号: 361331
• 分子式: C23H20N4OS
• 平均质量: 400.4961
• 单一同位素质量: 400.13578228
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nccnc1)C2c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cnccn1
• InChI: InChI=1S/C23H20N4OS/c1-29-16-8-6-15(7-9-16)22-21-18(17-4-2-3-5-19(17)26-21)10-13-27(22)23(28)20-14-24-11-12-25-20/h2-9,11-12,14,22,26H,10,13H2,1H3
• InChIKey: ZZHBLSVWYCCLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazine
• IUPAC传统名: 2-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazine
• 别名: 1-[4-(methylthio)phenyl]-2-(2-pyrazinylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4173255
• LogD (pH = 7.4): 3.4173257
• Log P: 3.4173257
• 摩尔折射率: 116.1719 cm^3
• 极化性: 45.45725 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: 3.13
• LOG S: -6.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2