2-ethyl-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidine

• ChemBase编号: 442318
• 分子式: C16H18FN3
• 平均质量: 271.3326232
• 单一同位素质量: 271.14847581
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3/c1-2-16-18-9-7-14(19-16)11-20-10-8-15(20)12-3-5-13(17)6-4-12/h3-7,9,15H,2,8,10-11H2,1H3
• InChIKey: DEXYYNJDSQHBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5014684
• LogD (pH = 7.4): 3.1105123
• Log P: 3.127836
• 摩尔折射率: 77.3897 cm^3
• 极化性: 29.544878 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.23
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4