N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 712179
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(onc1CNc1nc(nc(c1)C(C)C)C)c1occc1
• Canonical SMILES: Cc1nc(NCc2noc(n2)c2ccco2)cc(n1)C(C)C
• InChI: InChI=1S/C15H17N5O2/c1-9(2)11-7-13(18-10(3)17-11)16-8-14-19-15(22-20-14)12-5-4-6-21-12/h4-7,9H,8H2,1-3H3,(H,16,17,18)
• InChIKey: HKCGNBPTWXNBOE-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-methyl-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-isopropyl-2-methylpyrimidin-4-amine
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-6-isopropyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.903006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0354056
• LogD (pH = 7.4): 3.169625
• Log P: 3.2526155
• 摩尔折射率: 93.8788 cm^3
• 极化性: 30.622684 Å^3
• 极化表面积: 89.87 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: 2.71
• LOG S: -3.7
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5