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

• ChemBase编号: 644584
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H20N4O/c1-25-17-6-4-5-16(11-17)19-8-10-24(19)14-15-12-22-20(23-13-15)18-7-2-3-9-21-18/h2-7,9,11-13,19H,8,10,14H2,1H3
• InChIKey: MFQWTSGVPKLWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[2-(3-methoxyphenyl)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): 1.2309406
• LogD (pH = 7.4): 2.745103
• Log P: 2.9733863
• 摩尔折射率: 107.7896 cm^3
• 极化性: 38.21729 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: 1.86
• LOG S: -2.2
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5