4-methyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 446986
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CC(C1)Oc1ccccc1C)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c1-14-6-3-4-8-19(14)27-17-12-25(13-17)21(26)18-11-23-20(24-15(18)2)16-7-5-9-22-10-16/h3-11,17H,12-13H2,1-2H3
• InChIKey: WXUFSTWOMZIOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-methyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 4-methyl-5-{[3-(2-methylphenoxy)-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): 2.5911946
• LogD (pH = 7.4): 2.5993986
• Log P: 2.5995045
• 摩尔折射率: 112.7344 cm^3
• 极化性: 39.352955 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.25
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4