2-amino-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 359504
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: c1(nonc1C)OCCNC(=O)c1nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCCOc1nonc1C)C
• InChI: InChI=1S/C14H20N6O3/c1-8(2)6-10-7-11(18-14(15)17-10)12(21)16-4-5-22-13-9(3)19-23-20-13/h7-8H,4-6H2,1-3H3,(H,16,21)(H2,15,17,18)
• InChIKey: SZLPBXJKMIAALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.115624
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8813402
• LogD (pH = 7.4): 0.88197047
• Log P: 0.8819786
• 摩尔折射率: 85.1676 cm^3
• 极化性: 30.78036 Å^3
• 极化表面积: 129.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.08
• 极化表面积: 129.05 Å^2
• 可自由旋转的化学键: 7