2-({6-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 408858
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c1(N2CC(c3ccc(cc3)Cl)OCC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-13-3-1-12(2-4-13)14-10-21(6-8-23-14)16-9-15(18-5-7-22)19-11-20-16/h1-4,9,11,14,22H,5-8,10H2,(H,18,19,20)
• InChIKey: BOLGWBFNEYTMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585678
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9133962
• LogD (pH = 7.4): 2.1570644
• Log P: 2.299155
• 摩尔折射率: 92.4261 cm^3
• 极化性: 33.932076 Å^3
• 极化表面积: 70.51 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.12
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5