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

• ChemBase编号: 551997
• 分子式: C11H11F3N4S
• 平均质量: 288.2920496
• 单一同位素质量: 288.06565203
• SMILES: c1(nc(C(F)(F)F)ccn1)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C11H11F3N4S/c1-7-16-8(6-19-7)5-18(2)10-15-4-3-9(17-10)11(12,13)14/h3-4,6H,5H2,1-2H3
• InChIKey: ZHGAEUYJXFLPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): 2.6866124
• LogD (pH = 7.4): 2.6880484
• Log P: 2.6880667
• 摩尔折射率: 66.4381 cm^3
• 极化性: 23.79617 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.77
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4