2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 669745
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H18N6O3/c1-11-8-12(2)23(17(25)19-11)10-15(24)22(3)9-14-20-16(21-26-14)13-4-6-18-7-5-13/h4-8H,9-10H2,1-3H3
• InChIKey: YCIVZYJZGOFLGU-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-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.177134
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.39535126
• LogD (pH = 7.4): 0.39589342
• Log P: 0.39590037
• 摩尔折射率: 105.7812 cm^3
• 极化性: 35.467655 Å^3
• 极化表面积: 104.79 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: 7
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.24
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 5