4-(5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}pyrimidin-2-yl)morpholine

• ChemBase编号: 487870
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(ncc(CN2CC(Oc3c(cccc3C)C)C2)cn1)N1CCOCC1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)Cc1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-4-3-5-16(2)19(15)26-18-13-23(14-18)12-17-10-21-20(22-11-17)24-6-8-25-9-7-24/h3-5,10-11,18H,6-9,12-14H2,1-2H3
• InChIKey: DXSLCNGOPGJCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]methyl}-2-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.642896
• LogD (pH = 7.4): 3.1078427
• Log P: 3.118596
• 摩尔折射率: 103.0499 cm^3
• 极化性: 38.969788 Å^3
• 极化表面积: 50.72 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: 2.34
• LOG S: -2.77
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5