N-{3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}acetamide

• ChemBase编号: 484100
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(cc(n1)CC)c1cc(NC(=O)C)ccc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cccc(c1)NC(=O)C)N1CCOCC1
• InChI: InChI=1S/C18H22N4O2/c1-3-15-12-17(14-5-4-6-16(11-14)19-13(2)23)21-18(20-15)22-7-9-24-10-8-22/h4-6,11-12H,3,7-10H2,1-2H3,(H,19,23)
• InChIKey: ITKGFTZCKYQYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenyl}acetamide
• 别名: N-[3-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.123345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6988525
• LogD (pH = 7.4): 2.720474
• Log P: 2.720757
• 摩尔折射率: 95.017 cm^3
• 极化性: 36.438313 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.82
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4