2-(dimethylamino)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 345369
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: n1c(onc1CNC(=O)c1c(nc(nc1)N(C)C)C)c1occc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H16N6O3/c1-9-10(7-17-15(18-9)21(2)3)13(22)16-8-12-19-14(24-20-12)11-5-4-6-23-11/h4-7H,8H2,1-3H3,(H,16,22)
• InChIKey: WOJVCLIUMVKCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.686614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1656374
• LogD (pH = 7.4): 1.166609
• Log P: 1.1666217
• 摩尔折射率: 97.8954 cm^3
• 极化性: 31.772442 Å^3
• 极化表面积: 110.18 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: 1
• Log P: 1.39
• LOG S: -2.78
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 5