5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 713263
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)F)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C21H17FN4O/c22-19-3-1-15(2-4-19)16-7-11-26(12-8-16)21(27)18-13-24-20(25-14-18)17-5-9-23-10-6-17/h1-7,9-10,13-14H,8,11-12H2
• InChIKey: UYNGMWSENZXMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-2-pyridin-4-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8702848
• LogD (pH = 7.4): 2.872203
• Log P: 2.8722277
• 摩尔折射率: 112.5463 cm^3
• 极化性: 38.31 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.27
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3