2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 426073
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(Cn1c(C)cc(nc1=O)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H22N6O3/c1-12-7-13(2)23(17(25)21-12)10-16(24)18-9-14-8-15(20-11-19-14)22-3-5-26-6-4-22/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,24)
• InChIKey: PBRJGRBBEBSVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.328219
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7284115
• LogD (pH = 7.4): -0.7037545
• Log P: -0.70343024
• 摩尔折射率: 97.6459 cm^3
• 极化性: 35.826653 Å^3
• 极化表面积: 100.02 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: 6
• 质子供体: 1
• Log P: -2.09
• LOG S: -1.34
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5