N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 613874
• 分子式: C12H13F3N4S
• 平均质量: 302.3186296
• 单一同位素质量: 302.0813021
• SMILES: c1(nc(C(F)(F)F)ccn1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(c1nccc(n1)C(F)(F)F)CCc1scnc1C
• InChI: InChI=1S/C12H13F3N4S/c1-8-9(20-7-17-8)4-6-19(2)11-16-5-3-10(18-11)12(13,14)15/h3,5,7H,4,6H2,1-2H3
• InChIKey: RJXAPIHWGALVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0339963
• LogD (pH = 7.4): 3.0359755
• Log P: 3.0360007
• 摩尔折射率: 71.7606 cm^3
• 极化性: 25.523626 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 2.92
• LOG S: -4.55
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5