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

• ChemBase编号: 427323
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1c(onc1CCNC(=O)c1nc(nc(c1)C(C)C)N)C1OCCC1
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NCCc1noc(n1)C1CCCO1)C(C)C
• InChI: InChI=1S/C16H22N6O3/c1-9(2)10-8-11(20-16(17)19-10)14(23)18-6-5-13-21-15(25-22-13)12-4-3-7-24-12/h8-9,12H,3-7H2,1-2H3,(H,18,23)(H2,17,19,20)
• InChIKey: XFENYDRAGNDAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.131088
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3677971
• LogD (pH = 7.4): 1.3683027
• Log P: 1.3683093
• 摩尔折射率: 92.3839 cm^3
• 极化性: 33.799244 Å^3
• 极化表面积: 129.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.09
• 极化表面积: 129.05 Å^2
• 可自由旋转的化学键: 6