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

• ChemBase编号: 461950
• 分子式: C15H16Cl2N4O
• 平均质量: 339.21974
• 单一同位素质量: 338.07011651
• SMILES: n1c(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H16Cl2N4O/c1-9-6-14(20-15(18)19-9)21-4-5-22-13(8-21)10-2-3-11(16)12(17)7-10/h2-3,6-7,13H,4-5,8H2,1H3,(H2,18,19,20)
• InChIKey: COQGDJGJJVLVGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.015064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6743553
• LogD (pH = 7.4): 2.8349621
• Log P: 3.507296
• 摩尔折射率: 89.6692 cm^3
• 极化性: 33.31811 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.43
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2