6-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 852276
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(nc(cc1N(Cc1nnc(o1)CC)C)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N(Cc1nnc(o1)CC)C
• InChI: InChI=1S/C17H26N6O/c1-4-13-11-14(19-17(18-13)23-9-7-6-8-10-23)22(3)12-16-21-20-15(5-2)24-16/h11H,4-10,12H2,1-3H3
• InChIKey: ACGQOXHPQCNZRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1830796
• LogD (pH = 7.4): 2.510306
• Log P: 2.8240187
• 摩尔折射率: 97.1322 cm^3
• 极化性: 34.907215 Å^3
• 极化表面积: 71.18 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.82
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6