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

• ChemBase编号: 639795
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(C(=O)N2CC=C(CC2)c2ccccc2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(=CC1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H18N4O2/c26-20-18(14-23-19(24-20)17-7-4-10-22-13-17)21(27)25-11-8-16(9-12-25)15-5-2-1-3-6-15/h1-8,10,13-14H,9,11-12H2,(H,23,24,26)
• InChIKey: OTKGKFQOVGMLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.739005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7142057
• LogD (pH = 7.4): 3.7218854
• Log P: 3.7221816
• 摩尔折射率: 114.6243 cm^3
• 极化性: 39.27073 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: -3.42
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3