2-(3-methylthiophen-2-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 857852
• 分子式: C12H11F3N2S
• 平均质量: 272.2893496
• 单一同位素质量: 272.05950402
• SMILES: c1(c2c(ccs2)C)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1ccsc1c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H11F3N2S/c1-8-4-7-18-10(8)11-16-6-3-9(17-11)2-5-12(13,14)15/h3-4,6-7H,2,5H2,1H3
• InChIKey: ZJHLRHAAKWLMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylthiophen-2-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(3-methylthiophen-2-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-(3-methyl-2-thienyl)-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9035814
• LogD (pH = 7.4): 3.9036012
• Log P: 3.9036016
• 摩尔折射率: 74.6672 cm^3
• 极化性: 23.97466 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.1
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3