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

• ChemBase编号: 640940
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H27N3O/c1-16-6-5-9-19(10-16)25-20-14-24(15-20)13-17-11-22-21(23-12-17)18-7-3-2-4-8-18/h5-6,9-12,18,20H,2-4,7-8,13-15H2,1H3
• InChIKey: WJDCIFLMYPWWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[3-(3-methylphenoxy)-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): 3.9669576
• LogD (pH = 7.4): 4.4372945
• Log P: 4.4482536
• 摩尔折射率: 100.3862 cm^3
• 极化性: 38.989586 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.52
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5