2-(ethylamino)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 779985
• 分子式: C12H16N6O2S
• 平均质量: 308.35944
• 单一同位素质量: 308.10554478
• SMILES: n1c(noc1CNC(=O)c1cnc(nc1)NCC)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C12H16N6O2S/c1-3-13-12-15-4-8(5-16-12)11(19)14-6-10-17-9(7-21-2)18-20-10/h4-5H,3,6-7H2,1-2H3,(H,14,19)(H,13,15,16)
• InChIKey: YGXLWIKCDSNWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.252694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32258695
• LogD (pH = 7.4): 0.32267398
• Log P: 0.32267568
• 摩尔折射率: 83.2461 cm^3
• 极化性: 29.601273 Å^3
• 极化表面积: 105.83 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: 2
• Log P: -0.27
• LOG S: -2.53
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7