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

• ChemBase编号: 534282
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(onc1C)C(NC1CCN(c2nc(nc(c2)C)c2ccccc2)CC1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NC(c1onc(n1)C)C
• InChI: InChI=1S/C21H26N6O/c1-14-13-19(25-20(22-14)17-7-5-4-6-8-17)27-11-9-18(10-12-27)23-15(2)21-24-16(3)26-28-21/h4-8,13,15,18,23H,9-12H2,1-3H3
• InChIKey: ULFHNPMWKKMWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-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): 1.2678566
• LogD (pH = 7.4): 3.535234
• Log P: 3.8078828
• 摩尔折射率: 121.2974 cm^3
• 极化性: 41.861782 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.83
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5