3-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 524732
• 分子式: C10H12FN7O2
• 平均质量: 281.2463832
• 单一同位素质量: 281.10365088
• SMILES: c1(nc(no1)CNc1nc(c(cn1)F)N(C)C)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C10H12FN7O2/c1-18(2)8-5(11)3-13-10(16-8)14-4-6-15-9(7(12)19)20-17-6/h3H,4H2,1-2H3,(H2,12,19)(H,13,14,16)
• InChIKey: ARCZEVMCWRUHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.141575
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.1799412
• LogD (pH = 7.4): 0.34504184
• Log P: 0.34771505
• 摩尔折射率: 71.1156 cm^3
• 极化性: 23.90245 Å^3
• 极化表面积: 123.06 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: 2
• Log P: -0.52
• LOG S: -1.78
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 5