5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 779841
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C20H17FN4O2/c21-18-4-2-1-3-15(18)13-27-17-11-25(12-17)20(26)16-9-23-19(24-10-16)14-5-7-22-8-6-14/h1-10,17H,11-13H2
• InChIKey: RRTMMSVBUVQAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine
• 别名: 5-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.052129
• LogD (pH = 7.4): 2.0540476
• Log P: 2.0540721
• 摩尔折射率: 108.422 cm^3
• 极化性: 37.347584 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5