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

• ChemBase编号: 608521
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(N2CC(CC(c3ccccc3)c3ccccc3)OCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17-14-22(26-23(24)25-17)27-12-13-28-20(16-27)15-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14,20-21H,12-13,15-16H2,1H3,(H2,24,25,26)
• InChIKey: IIGLAUCIXAQMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,2-diphenylethyl)morpholin-4-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[2-(2,2-diphenylethyl)morpholin-4-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[2-(2,2-diphenylethyl)-4-morpholinyl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.015587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6196275
• LogD (pH = 7.4): 3.7784948
• Log P: 4.45326
• 摩尔折射率: 114.0592 cm^3
• 极化性: 42.71008 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.52
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5