4-(6-ethyl-2-methylpyrimidin-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 739397
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc(nc(c1)CC)C)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H25N3O2/c1-4-19-13-22(24-15(2)23-19)25-9-10-27-21(14-25)18-6-5-17-12-20(26-3)8-7-16(17)11-18/h5-8,11-13,21H,4,9-10,14H2,1-3H3
• InChIKey: FEVOJHIMCNTMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethyl-2-methylpyrimidin-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-(6-ethyl-2-methylpyrimidin-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-(6-ethyl-2-methylpyrimidin-4-yl)-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.244643
• LogD (pH = 7.4): 4.434754
• Log P: 4.531945
• 摩尔折射率: 107.5779 cm^3
• 极化性: 41.99839 Å^3
• 极化表面积: 47.48 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: 4.01
• LOG S: -5.28
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4