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

• ChemBase编号: 791198
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)Cc1cscc1
• Canonical SMILES: O=C(Cc1cscc1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H18N4O2S/c20-15(7-12-1-6-22-10-12)16-9-13-8-14(18-11-17-13)19-2-4-21-5-3-19/h1,6,8,10-11H,2-5,7,9H2,(H,16,20)
• InChIKey: AQFLYULGWDFQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.726955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1496229
• LogD (pH = 7.4): 1.1742811
• Log P: 1.1746051
• 摩尔折射率: 85.7616 cm^3
• 极化性: 32.027176 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.35
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5