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

• ChemBase编号: 615390
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(nc(on1)CN(Cc1nccnc1)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)Cc1cnccn1
• InChI: InChI=1S/C13H13N5OS/c1-18(8-10-7-14-4-5-15-10)9-12-16-13(17-19-12)11-3-2-6-20-11/h2-7H,8-9H2,1H3
• InChIKey: YDCDQWDKGIDSSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.148789
• LogD (pH = 7.4): 1.302041
• Log P: 1.3043907
• 摩尔折射率: 86.6214 cm^3
• 极化性: 29.263023 Å^3
• 极化表面积: 67.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -0.78
• 极化表面积: 67.94 Å^2