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

• ChemBase编号: 664858
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)COC
• Canonical SMILES: COCC(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C12H18N4O3/c1-18-8-12(17)13-7-10-6-11(15-9-14-10)16-2-4-19-5-3-16/h6,9H,2-5,7-8H2,1H3,(H,13,17)
• InChIKey: UZRLCQJSZUZZOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.856263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6392786
• LogD (pH = 7.4): -0.61462337
• Log P: -0.6142982
• 摩尔折射率: 70.3873 cm^3
• 极化性: 26.346119 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: -2.01
• LOG S: -0.74
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5