2-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrazine

• ChemBase编号: 413323
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1CC(C)C)C(=O)c1nccnc1
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cnccn1)C
• InChI: InChI=1S/C20H22N4O/c1-13(2)11-18-19-15(14-5-3-4-6-16(14)23-19)7-10-24(18)20(25)17-12-21-8-9-22-17/h3-6,8-9,12-13,18,23H,7,10-11H2,1-2H3
• InChIKey: CZXNLZSGPWVLAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 97.2226 cm^3
• 极化性: 38.34216 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
• Acid pKa: 15.290472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6755533
• LogD (pH = 7.4): 2.6755536
• Log P: 2.6755536

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.76