5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 781153
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H20N4O/c1-15-5-4-6-17(9-15)25-18-13-24(14-18)12-16-10-22-20(23-11-16)19-7-2-3-8-21-19/h2-11,18H,12-14H2,1H3
• InChIKey: QQDJOIMQHCJQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.760277
• LogD (pH = 7.4): 3.4470773
• Log P: 3.4690242
• 摩尔折射率: 107.4418 cm^3
• 极化性: 38.143238 Å^3
• 极化表面积: 51.14 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: 2.58
• LOG S: -2.82
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5