2-[4-(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 686232
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: N1(C2CCN(Cc3cnc(nc3)NCC)CC2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)Cc1cnc(nc1)NCC
• InChI: InChI=1S/C18H32N6O/c1-2-19-18-20-13-16(14-21-18)15-23-5-3-17(4-6-23)24-9-7-22(8-10-24)11-12-25/h13-14,17,25H,2-12,15H2,1H3,(H,19,20,21)
• InChIKey: WZYQQYSFDBFEGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)piperazin-1-yl]ethanol
• 别名: 2-[4-(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)piperazin-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.451471
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.0430164
• LogD (pH = 7.4): -1.8536129
• Log P: -0.31667197
• 摩尔折射率: 103.9469 cm^3
• 极化性: 39.19822 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.32
• LOG S: -0.46
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7