4-{2-[4-(4-ethyl-5-methylpyrimidin-2-yl)piperazin-1-yl]ethyl}morpholine

• ChemBase编号: 679809
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(ncc(c(n1)CC)C)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C17H29N5O/c1-3-16-15(2)14-18-17(19-16)22-8-6-20(7-9-22)4-5-21-10-12-23-13-11-21/h14H,3-13H2,1-2H3
• InChIKey: XXKQWWRQGXUMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(4-ethyl-5-methylpyrimidin-2-yl)piperazin-1-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[4-(4-ethyl-5-methylpyrimidin-2-yl)piperazin-1-yl]ethyl}morpholine
• 别名: 4-{2-[4-(4-ethyl-5-methylpyrimidin-2-yl)piperazin-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35489583
• LogD (pH = 7.4): 1.3582495
• Log P: 1.8291564
• 摩尔折射率: 94.5002 cm^3
• 极化性: 35.750298 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.76
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5