6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-4-amine

• ChemBase编号: 529095
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1c(ncnc1N)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1ncnc(c1)N)N1CCOCC1
• InChI: InChI=1S/C16H20N4O/c1-12(20-6-8-21-9-7-20)13-2-4-14(5-3-13)15-10-16(17)19-11-18-15/h2-5,10-12H,6-9H2,1H3,(H2,17,18,19)
• InChIKey: WLNWVVRQCJIRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-4-amine
• IUPAC传统名: 6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-4-amine
• 别名: 6-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03655389
• LogD (pH = 7.4): 1.6635303
• Log P: 1.9878141
• 摩尔折射率: 84.5364 cm^3
• 极化性: 33.178703 Å^3
• 极化表面积: 64.27 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -0.85
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3