4-propyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 338910
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c(noc1CNC(=O)c1c(ncnc1)CCC)Cc1sccc1
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H17N5O2S/c1-2-4-13-12(8-17-10-19-13)16(22)18-9-15-20-14(21-23-15)7-11-5-3-6-24-11/h3,5-6,8,10H,2,4,7,9H2,1H3,(H,18,22)
• InChIKey: YTRSQOXOVZFHLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.752128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1845307
• LogD (pH = 7.4): 2.1845453
• Log P: 2.1845472
• 摩尔折射率: 91.3087 cm^3
• 极化性: 33.465935 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.0
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7