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

• ChemBase编号: 509932
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: n1c(noc1CN(Cc1cnc(c2sccc2)nc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H16N6OS/c1-24(11-13-8-20-18(21-9-13)15-5-3-7-26-15)12-16-22-17(23-25-16)14-4-2-6-19-10-14/h2-10H,11-12H2,1H3
• InChIKey: MNYYZEATQMHEKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1608021
• LogD (pH = 7.4): 2.790627
• Log P: 2.8088565
• 摩尔折射率: 121.3759 cm^3
• 极化性: 38.6225 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.39
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6