4-propyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 750131
• 分子式: C11H14F3N3OS
• 平均质量: 293.3085696
• 单一同位素质量: 293.08096774
• SMILES: c1(C(=O)NCCSC(F)(F)F)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C11H14F3N3OS/c1-2-3-9-8(6-15-7-17-9)10(18)16-4-5-19-11(12,13)14/h6-7H,2-5H2,1H3,(H,16,18)
• InChIKey: LZZYJSHZRJURLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-propyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• 别名: 4-propyl-N-{2-[(trifluoromethyl)thio]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.192175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5333881
• LogD (pH = 7.4): 2.5334039
• Log P: 2.5334048
• 摩尔折射率: 67.8693 cm^3
• 极化性: 24.881552 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.94
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7