5-(2-fluorophenyl)-4-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 782418
• 分子式: C25H22FN5OS2
• 平均质量: 491.6034832
• 单一同位素质量: 491.12498057
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(c2nc(ncc2c2c(F)cccc2)c2cnccc2)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C25H22FN5OS2/c1-33-25-29-21(15-34-25)24(32)31-11-5-7-17(14-31)22-19(18-8-2-3-9-20(18)26)13-28-23(30-22)16-6-4-10-27-12-16/h2-4,6,8-10,12-13,15,17H,5,7,11,14H2,1H3
• InChIKey: CAJZPIYGMSYIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-4-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-(2-fluorophenyl)-4-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-2-(pyridin-3-yl)pyrimidine
• 别名: 5-(2-fluorophenyl)-4-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.089851
• LogD (pH = 7.4): 5.0983624
• Log P: 5.098472
• 摩尔折射率: 143.5032 cm^3
• 极化性: 52.1363 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -6.82
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4