2-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-4-(propan-2-yl)pyrimidine

• ChemBase编号: 421153
• 分子式: C18H23FN4O2S
• 平均质量: 378.4642232
• 单一同位素质量: 378.15257522
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(c3nc(ccn3)C(C)C)CC2)cc1)F)C
• Canonical SMILES: Fc1cc(ccc1N1CCN(CC1)c1nccc(n1)C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C18H23FN4O2S/c1-13(2)16-6-7-20-18(21-16)23-10-8-22(9-11-23)17-5-4-14(12-15(17)19)26(3,24)25/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: FLPDYQIIFGDILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-4-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-4-isopropylpyrimidine
• 别名: 2-{4-[2-fluoro-4-(methylsulfonyl)phenyl]piperazin-1-yl}-4-isopropylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.730078
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9225755
• LogD (pH = 7.4): 2.9325788
• Log P: 2.9327078
• 摩尔折射率: 101.6584 cm^3
• 极化性: 38.18317 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 2.95
• LOG S: -4.45
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4