4-[(2-ethylpyrimidin-4-yl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase编号: 622261
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(CC(c2cnccc2)OCC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C16H20N4O/c1-2-16-18-7-5-14(19-16)11-20-8-9-21-15(12-20)13-4-3-6-17-10-13/h3-7,10,15H,2,8-9,11-12H2,1H3
• InChIKey: VOBJQDKRNGOQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3180356
• LogD (pH = 7.4): 1.551046
• Log P: 1.5549768
• 摩尔折射率: 81.1945 cm^3
• 极化性: 31.528442 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: 0.55
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4