N-{3-[4-(4-methylphenyl)-2-(morpholin-4-yl)pyrimidin-5-yl]phenyl}acetamide

• ChemBase编号: 769057
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cc(NC(=O)C)ccc1)N1CCOCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cnc(nc1c1ccc(cc1)C)N1CCOCC1
• InChI: InChI=1S/C23H24N4O2/c1-16-6-8-18(9-7-16)22-21(19-4-3-5-20(14-19)25-17(2)28)15-24-23(26-22)27-10-12-29-13-11-27/h3-9,14-15H,10-13H2,1-2H3,(H,25,28)
• InChIKey: DEUIEGFHSLPNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(4-methylphenyl)-2-(morpholin-4-yl)pyrimidin-5-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[4-(4-methylphenyl)-2-(morpholin-4-yl)pyrimidin-5-yl]phenyl}acetamide
• 别名: N-{3-[4-(4-methylphenyl)-2-morpholin-4-ylpyrimidin-5-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.178216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.045664
• LogD (pH = 7.4): 4.049449
• Log P: 4.0494976
• 摩尔折射率: 115.976 cm^3
• 极化性: 45.593365 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: 3.38
• LOG S: -4.92
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4