4-ethyl-5-methyl-6-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 513544
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H26N6O2/c1-3-13-12(2)14(19-15(17)18-13)20-4-6-21(7-5-20)16(23)22-8-10-24-11-9-22/h3-11H2,1-2H3,(H2,17,18,19)
• InChIKey: WQUJONFUNVZPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-[4-(morpholin-4-ylcarbonyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.779785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7972603
• LogD (pH = 7.4): 0.51244247
• Log P: 0.91674435
• 摩尔折射率: 94.2363 cm^3
• 极化性: 34.39018 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.15
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 2