2-(naphthalen-1-yl)-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidine

• ChemBase编号: 736853
• 分子式: C23H20N4
• 平均质量: 352.4317
• 单一同位素质量: 352.16879666
• SMILES: N1(CC(C1)c1ccncc1)Cc1cnc(c2c3c(ccc2)cccc3)nc1
• Canonical SMILES: n1ccc(cc1)C1CN(C1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C23H20N4/c1-2-6-21-19(4-1)5-3-7-22(21)23-25-12-17(13-26-23)14-27-15-20(16-27)18-8-10-24-11-9-18/h1-13,20H,14-16H2
• InChIKey: ZHCSXGDEPYGWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-yl)-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(naphthalen-1-yl)-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-(1-naphthyl)-5-{[3-(4-pyridinyl)-1-azetidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5888919
• LogD (pH = 7.4): 3.2762804
• Log P: 3.635346
• 摩尔折射率: 118.3772 cm^3
• 极化性: 43.234333 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.11
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4