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

• ChemBase编号: 715343
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(oc(nn1)C(C)C)C(NC(=O)c1nc(nc(c1)CC(C)C)N)C
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NC(c1nnc(o1)C(C)C)C)C
• InChI: InChI=1S/C16H24N6O2/c1-8(2)6-11-7-12(20-16(17)19-11)13(23)18-10(5)15-22-21-14(24-15)9(3)4/h7-10H,6H2,1-5H3,(H,18,23)(H2,17,19,20)
• InChIKey: NALIXOSEHLRIAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6370741
• LogD (pH = 7.4): 1.6376785
• Log P: 1.6376864
• 摩尔折射率: 92.341 cm^3
• 极化性: 33.701294 Å^3
• 极化表面积: 119.82 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: 6
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.62
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 6