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

• ChemBase编号: 360681
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C21H20N4O2/c1-15-5-2-3-6-17(15)14-27-19-12-25(13-19)21(26)18-10-23-20(24-11-18)16-7-4-8-22-9-16/h2-11,19H,12-14H2,1H3
• InChIKey: SWGPTNJGUMCXDP-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)pyrimidine
• IUPAC传统名: 5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• 别名: 5-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.398594
• LogD (pH = 7.4): 2.4068024
• Log P: 2.4069083
• 摩尔折射率: 113.2468 cm^3
• 极化性: 39.44121 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: 1.48
• LOG S: -3.09
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5