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

• ChemBase编号: 567670
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(onc1CNc1cc(ncn1)C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(c1ncnc(c1)NCc1noc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H17N5O3/c1-10(2)12-6-15(20-8-19-12)18-7-16-21-17(25-22-16)11-3-4-13-14(5-11)24-9-23-13/h3-6,8,10H,7,9H2,1-2H3,(H,18,19,20)
• InChIKey: IRYWAYUORFBRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-isopropylpyrimidin-4-amine
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-isopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.616571
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.894049
• LogD (pH = 7.4): 3.2759159
• Log P: 3.2839212
• 摩尔折射率: 102.6304 cm^3
• 极化性: 34.44192 Å^3
• 极化表面积: 95.19 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: 2.74
• LOG S: -4.01
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 5