2-(5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase编号: 836878
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)Cc1nc(no1)c1nccnc1
• Canonical SMILES: CC(C1N(CCc2c1[nH]c1c2cccc1)Cc1onc(n1)c1cnccn1)C
• InChI: InChI=1S/C21H22N6O/c1-13(2)20-19-15(14-5-3-4-6-16(14)24-19)7-10-27(20)12-18-25-21(26-28-18)17-11-22-8-9-23-17/h3-6,8-9,11,13,20,24H,7,10,12H2,1-2H3
• InChIKey: BENRMOYHNFMBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-[5-({1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine
• 别名: 1-isopropyl-2-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.36912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5515146
• LogD (pH = 7.4): 3.1853745
• Log P: 3.2040803
• 摩尔折射率: 117.5697 cm^3
• 极化性: 42.35388 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.66
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3