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

• ChemBase编号: 823164
• 分子式: C10H12F3N3OS
• 平均质量: 279.2819896
• 单一同位素质量: 279.06531768
• SMILES: c1(C(=O)NCCSC(F)(F)F)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C10H12F3N3OS/c1-2-8-15-5-7(6-16-8)9(17)14-3-4-18-10(11,12)13/h5-6H,2-4H2,1H3,(H,14,17)
• InChIKey: OODWIWOMLVQHPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.191678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4428613
• LogD (pH = 7.4): 2.4428732
• Log P: 2.442874
• 摩尔折射率: 63.3012 cm^3
• 极化性: 23.084032 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.23
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6