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

• ChemBase编号: 396140
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(cc(nc1N)c1cc(NC(=O)C)ccc1)N1CCOCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C16H19N5O2/c1-11(22)18-13-4-2-3-12(9-13)14-10-15(20-16(17)19-14)21-5-7-23-8-6-21/h2-4,9-10H,5-8H2,1H3,(H,18,22)(H2,17,19,20)
• InChIKey: ZFBQOYBWOBEEBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4531732
• LogD (pH = 7.4): 1.5658582
• Log P: 1.6543825
• 摩尔折射率: 90.8125 cm^3
• 极化性: 33.96813 Å^3
• 极化表面积: 93.37 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.83
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3