5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 726336
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)O)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CC(C1)OCc1ccccc1C)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-14-5-2-3-6-16(14)13-28-17-11-25(12-17)21(27)18-10-23-19(24-20(18)26)15-7-4-8-22-9-15/h2-10,17H,11-13H2,1H3,(H,23,24,26)
• InChIKey: UHRUNUYJVPNISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-({3-[(2-methylbenzyl)oxy]azetidin-1-yl}carbonyl)-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.738579
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3958569
• LogD (pH = 7.4): 3.4035366
• Log P: 3.403833
• 摩尔折射率: 115.5412 cm^3
• 极化性: 40.05431 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.21
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5