1-ethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 690100
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(=O)cc(C(=O)NCc2cc(N3CCOCC3)ncn2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H21N5O3/c1-2-21-4-3-13(9-16(21)23)17(24)18-11-14-10-15(20-12-19-14)22-5-7-25-8-6-22/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,18,24)
• InChIKey: OIFWYLUVPDQFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-oxo-1,2-dihydro-4-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.811961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20939638
• LogD (pH = 7.4): -0.18475479
• Log P: -0.18443117
• 摩尔折射率: 94.98 cm^3
• 极化性: 34.832375 Å^3
• 极化表面积: 87.66 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: -1.58
• LOG S: -1.67
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5