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

• ChemBase编号: 834973
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(N2CCC(NCc3nnc(o3)CC)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CCc1nnc(o1)CNC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-3-19-25-26-20(28-19)14-22-17-9-11-27(12-10-17)18-13-15(2)23-21(24-18)16-7-5-4-6-8-16/h4-8,13,17,22H,3,9-12,14H2,1-2H3
• InChIKey: GYQAHJCJCZYWIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21768093
• LogD (pH = 7.4): 2.4662566
• Log P: 2.7214375
• 摩尔折射率: 121.5562 cm^3
• 极化性: 41.862026 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: 2.39
• LOG S: -2.99
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6