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

• ChemBase编号: 469702
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1c(noc1CCNC1CCN(c2nc(nc(c2)C)CCC)CC1)C1CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C20H30N6O/c1-3-4-17-22-14(2)13-18(23-17)26-11-8-16(9-12-26)21-10-7-19-24-20(25-27-19)15-5-6-15/h13,15-16,21H,3-12H2,1-2H3
• InChIKey: XPTAHTIPEWISNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-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): -1.1367228
• LogD (pH = 7.4): 1.29595
• Log P: 3.4152339
• 摩尔折射率: 107.3433 cm^3
• 极化性: 39.92472 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.17
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 8