N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 427703
• 分子式: C14H17F3N4S
• 平均质量: 330.3717896
• 单一同位素质量: 330.11260222
• SMILES: n1c(scc1CNc1nc(ccn1)CCC(F)(F)F)C(C)C
• Canonical SMILES: CC(c1scc(n1)CNc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H17F3N4S/c1-9(2)12-20-11(8-22-12)7-19-13-18-6-4-10(21-13)3-5-14(15,16)17/h4,6,8-9H,3,5,7H2,1-2H3,(H,18,19,21)
• InChIKey: LASXKJXYFWZBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.052435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4849205
• LogD (pH = 7.4): 3.4990768
• Log P: 3.4992604
• 摩尔折射率: 80.4057 cm^3
• 极化性: 29.14647 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.99
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6