4-[4-ethyl-6-(thiophen-3-yl)pyrimidin-2-yl]morpholine

• ChemBase编号: 680390
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(nc(c2cscc2)cc(n1)CC)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cscc1)N1CCOCC1
• InChI: InChI=1S/C14H17N3OS/c1-2-12-9-13(11-3-8-19-10-11)16-14(15-12)17-4-6-18-7-5-17/h3,8-10H,2,4-7H2,1H3
• InChIKey: GFBWFRLBOXZQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-6-(thiophen-3-yl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[4-ethyl-6-(thiophen-3-yl)pyrimidin-2-yl]morpholine
• 别名: 4-[4-ethyl-6-(3-thienyl)pyrimidin-2-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2497706
• LogD (pH = 7.4): 3.263313
• Log P: 3.2634885
• 摩尔折射率: 77.2598 cm^3
• 极化性: 30.216385 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.86
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3