2-(methylsulfanyl)-3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine

• ChemBase编号: 665007
• 分子式: C23H20N4OS
• 平均质量: 400.4961
• 单一同位素质量: 400.13578228
• SMILES: N1(C(=O)c2c(nccc2)SC)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H20N4OS/c1-29-22-17(8-6-13-25-22)23(28)27-14-11-16-15-7-2-3-9-18(15)26-20(16)21(27)19-10-4-5-12-24-19/h2-10,12-13,21,26H,11,14H2,1H3
• InChIKey: IEBUNXBIBNZOJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8538446
• LogD (pH = 7.4): 3.8595212
• Log P: 3.859594
• 摩尔折射率: 116.4103 cm^3
• 极化性: 45.46861 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: 3.18
• LOG S: -6.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2