4-{4-ethyl-6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidin-2-yl}morpholine

• ChemBase编号: 639562
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1c(nc(cc1N1CCN(CC1)CC=C)CC)N1CCOCC1
• Canonical SMILES: C=CCN1CCN(CC1)c1cc(CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H27N5O/c1-3-5-20-6-8-21(9-7-20)16-14-15(4-2)18-17(19-16)22-10-12-23-13-11-22/h3,14H,1,4-13H2,2H3
• InChIKey: PVJKVYJJRSBAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{4-ethyl-6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidin-2-yl}morpholine
• 别名: 4-[4-(4-allylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.37797588
• LogD (pH = 7.4): 2.2794697
• Log P: 2.7308416
• 摩尔折射率: 95.3447 cm^3
• 极化性: 35.19428 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.22
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5