methyl[(3-methyl-1H-indol-2-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 334622
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(nc(on1)CN(Cc1[nH]c2c(c1C)cccc2)C)c1nccnc1
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C18H18N6O/c1-12-13-5-3-4-6-14(13)21-16(12)10-24(2)11-17-22-18(23-25-17)15-9-19-7-8-20-15/h3-9,21H,10-11H2,1-2H3
• InChIKey: HMCMBUSOTJRDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-indol-2-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1H-indol-2-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-1H-indol-2-yl)-N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 16.766619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0397917
• LogD (pH = 7.4): 2.2839382
• Log P: 2.3873959
• 摩尔折射率: 105.8869 cm^3
• 极化性: 37.556187 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.08
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5