2-({6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 590847
• 分子式: C16H18Cl2N4O2
• 平均质量: 369.24572
• 单一同位素质量: 368.0806812
• SMILES: c1(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H18Cl2N4O2/c17-12-2-1-11(7-13(12)18)14-9-22(4-6-24-14)16-8-15(19-3-5-23)20-10-21-16/h1-2,7-8,10,14,23H,3-6,9H2,(H,19,20,21)
• InChIKey: NKPOMKKTNQDJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[2-(3,4-dichlorophenyl)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): 1.5174409
• LogD (pH = 7.4): 2.761109
• Log P: 2.9031997
• 摩尔折射率: 97.2309 cm^3
• 极化性: 35.88141 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: 3.37
• LOG S: -4.77
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5