1-(4-{4-[4-(ethylamino)pyrimidin-2-yl]piperazin-1-yl}piperidin-1-yl)butan-1-one

• ChemBase编号: 706914
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1c(N2CCN(C3CCN(C(=O)CCC)CC3)CC2)nccc1NCC
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCN(CC1)c1nccc(n1)NCC
• InChI: InChI=1S/C19H32N6O/c1-3-5-18(26)24-10-7-16(8-11-24)23-12-14-25(15-13-23)19-21-9-6-17(22-19)20-4-2/h6,9,16H,3-5,7-8,10-15H2,1-2H3,(H,20,21,22)
• InChIKey: WXEVFKNWCLSYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[4-(ethylamino)pyrimidin-2-yl]piperazin-1-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{4-[4-(ethylamino)pyrimidin-2-yl]piperazin-1-yl}piperidin-1-yl)butan-1-one
• 别名: 2-[4-(1-butyrylpiperidin-4-yl)piperazin-1-yl]-N-ethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1167132
• LogD (pH = 7.4): 1.0243034
• Log P: 1.5065335
• 摩尔折射率: 107.3531 cm^3
• 极化性: 39.717724 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.5
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6