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

• ChemBase编号: 852447
• 分子式: C13H11F3N4OS
• 平均质量: 328.3128496
• 单一同位素质量: 328.06056665
• SMILES: c1(C(=O)NCCSC(F)(F)F)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCSC(F)(F)F
• InChI: InChI=1S/C13H11F3N4OS/c14-13(15,16)22-6-5-18-12(21)10-7-19-11(20-8-10)9-1-3-17-4-2-9/h1-4,7-8H,5-6H2,(H,18,21)
• InChIKey: AOUKXKWVXCLRFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.132527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4015217
• LogD (pH = 7.4): 2.403451
• Log P: 2.4034765
• 摩尔折射率: 87.3041 cm^3
• 极化性: 28.720371 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.62
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6