1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 352500
• 分子式: C22H22FN5OS
• 平均质量: 423.5063832
• 单一同位素质量: 423.15290957
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)CSc2ncccn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)CSc1ncccn1)C
• InChI: InChI=1S/C22H22FN5OS/c1-15-26-12-19(16-5-7-18(23)8-6-16)21(27-15)17-4-2-11-28(13-17)20(29)14-30-22-24-9-3-10-25-22/h3,5-10,12,17H,2,4,11,13-14H2,1H3
• InChIKey: MOFPRXPVGUEBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 5-(4-fluorophenyl)-2-methyl-4-{1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 18.726849
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0934374
• LogD (pH = 7.4): 3.0936275
• Log P: 3.0936298
• 摩尔折射率: 116.15 cm^3
• 极化性: 45.1554 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -5.4
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5