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

• ChemBase编号: 342874
• 分子式: C9H8F3N5S
• 平均质量: 275.2535296
• 单一同位素质量: 275.04525094
• SMILES: n1nc(c(s1)CNc1nc(C(F)(F)F)ccn1)C
• Canonical SMILES: Cc1nnsc1CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C9H8F3N5S/c1-5-6(18-17-16-5)4-14-8-13-3-2-7(15-8)9(10,11)12/h2-3H,4H2,1H3,(H,13,14,15)
• InChIKey: ALZFFBYVOBZAFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.849979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0413284
• LogD (pH = 7.4): 2.0420098
• Log P: 2.0420187
• 摩尔折射率: 61.75 cm^3
• 极化性: 21.270422 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.51
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4