4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 363246
• 分子式: C16H18Cl2N4O
• 平均质量: 353.24632
• 单一同位素质量: 352.08576658
• SMILES: n1c(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(C)cc(n1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H18Cl2N4O/c1-10-7-15(21-16(19-2)20-10)22-5-6-23-14(9-22)11-3-4-12(17)13(18)8-11/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,19,20,21)
• InChIKey: HKKJESFEMHNGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,6-dimethylpyrimidin-2-amine
• 别名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.99008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0154912
• LogD (pH = 7.4): 3.2525947
• Log P: 3.8090003
• 摩尔折射率: 95.1626 cm^3
• 极化性: 35.149033 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.23
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3