2-(1-methyl-1H-pyrrol-2-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxoacetamide

• ChemBase编号: 623619
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H19N5O3/c1-20-4-2-3-13(20)15(22)16(23)17-10-12-9-14(19-11-18-12)21-5-7-24-8-6-21/h2-4,9,11H,5-8,10H2,1H3,(H,17,23)
• InChIKey: HYDKRUVAWNFGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxoacetamide
• IUPAC传统名: 2-(1-methylpyrrol-2-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxoacetamide
• 别名: 2-(1-methyl-1H-pyrrol-2-yl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.700703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47225544
• LogD (pH = 7.4): 0.49687496
• Log P: 0.4972178
• 摩尔折射率: 89.0789 cm^3
• 极化性: 32.915886 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.57
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5