4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-1-sulfonamide

• ChemBase编号: 829676
• 分子式: C11H16F3N5O2S
• 平均质量: 339.3372496
• 单一同位素质量: 339.09768044
• SMILES: S(=O)(=O)(N1CCN(c2nc(ccn2)CCC(F)(F)F)CC1)N
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCN(CC1)S(=O)(=O)N)(F)F
• InChI: InChI=1S/C11H16F3N5O2S/c12-11(13,14)3-1-9-2-4-16-10(17-9)18-5-7-19(8-6-18)22(15,20)21/h2,4H,1,3,5-8H2,(H2,15,20,21)
• InChIKey: PMERBKSBQNLPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-1-sulfonamide
• 别名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.4181385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4065539
• LogD (pH = 7.4): 0.41604015
• Log P: 0.4161999
• 摩尔折射率: 74.3966 cm^3
• 极化性: 28.1753 Å^3
• 极化表面积: 92.42 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: -0.07
• LOG S: -2.92
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3