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

• ChemBase编号: 653333
• 分子式: C21H17FN4O2
• 平均质量: 376.3836832
• 单一同位素质量: 376.13355402
• SMILES: c1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C21H17FN4O2/c22-16-6-4-14(5-7-16)15-8-11-26(12-9-15)21(28)17-13-24-19(25-20(17)27)18-3-1-2-10-23-18/h1-8,10,13H,9,11-12H2,(H,24,25,27)
• InChIKey: WCWAJDZCRLVUNJ-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-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• 别名: 5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-2-pyridin-2-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.609271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.25623
• LogD (pH = 7.4): 4.2560043
• Log P: 4.256265
• 摩尔折射率: 114.4687 cm^3
• 极化性: 38.940628 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.55
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3