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

• ChemBase编号: 547955
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(nc(on1)CN(Cc1cscc1)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)Cc1cscc1
• InChI: InChI=1S/C13H13N5OS/c1-18(7-10-2-5-20-9-10)8-12-16-13(17-19-12)11-6-14-3-4-15-11/h2-6,9H,7-8H2,1H3
• InChIKey: RBRBDMJXRXZPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3842244
• LogD (pH = 7.4): 1.5474645
• Log P: 1.6302633
• 摩尔折射率: 86.9875 cm^3
• 极化性: 29.25607 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 0.67
• LOG S: -0.74
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5