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

• ChemBase编号: 526194
• 分子式: C9H10F3N3OS
• 平均质量: 265.2554096
• 单一同位素质量: 265.04966762
• SMILES: c1(C(=O)NCCSC(F)(F)F)c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)NCCSC(F)(F)F
• InChI: InChI=1S/C9H10F3N3OS/c1-6-7(4-13-5-15-6)8(16)14-2-3-17-9(10,11)12/h4-5H,2-3H2,1H3,(H,14,16)
• InChIKey: CUMISURNDFSDKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3882773
• LogD (pH = 7.4): 1.3882993
• Log P: 1.3883002
• 摩尔折射率: 58.6414 cm^3
• 极化性: 21.290997 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.83
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5