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

• ChemBase编号: 697512
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1c(onc1CCN(c1nc(nc(c1)C1CCNCC1)C)C)C(C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H28N6O/c1-12(2)18-22-16(23-25-18)7-10-24(4)17-11-15(20-13(3)21-17)14-5-8-19-9-6-14/h11-12,14,19H,5-10H2,1-4H3
• InChIKey: RWPPWHMCGWFCKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(piperidin-4-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24123277
• LogD (pH = 7.4): 0.7086232
• Log P: 3.2064812
• 摩尔折射率: 100.1928 cm^3
• 极化性: 36.97146 Å^3
• 极化表面积: 79.97 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: 1
• Log P: 1.47
• LOG S: -1.96
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6