4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2-(2-methoxyethyl)morpholine

• ChemBase编号: 462416
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(nc(cc1N1CC(OCC1)CCOC)CC)N1CCOCC1
• Canonical SMILES: COCCC1OCCN(C1)c1cc(CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H28N4O3/c1-3-14-12-16(19-17(18-14)20-5-9-23-10-6-20)21-7-11-24-15(13-21)4-8-22-2/h12,15H,3-11,13H2,1-2H3
• InChIKey: QRRNHKVBDXBTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2-(2-methoxyethyl)morpholine
• IUPAC传统名: 4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2-(2-methoxyethyl)morpholine
• 别名: 4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-2-(2-methoxyethyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.38848236
• LogD (pH = 7.4): 1.7153922
• Log P: 2.0067232
• 摩尔折射率: 94.7855 cm^3
• 极化性: 35.328228 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.37
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 6