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

• ChemBase编号: 783608
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1c(onc1CNC(=O)c1cnc(nc1)C(C)C)c1occc1
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H15N5O3/c1-9(2)13-16-6-10(7-17-13)14(21)18-8-12-19-15(23-20-12)11-4-3-5-22-11/h3-7,9H,8H2,1-2H3,(H,18,21)
• InChIKey: RMQXZFMTGHOYKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.767664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.882151
• LogD (pH = 7.4): 1.8821576
• Log P: 1.8821594
• 摩尔折射率: 92.7551 cm^3
• 极化性: 30.611452 Å^3
• 极化表面积: 106.94 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: 0.69
• LOG S: -2.07
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5