4-(morpholin-4-yl)-6-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 847901
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(cc(nc1N)N1CCN(CC1)C1CCOCC1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H28N6O2/c18-17-19-15(13-16(20-17)23-7-11-25-12-8-23)22-5-3-21(4-6-22)14-1-9-24-10-2-14/h13-14H,1-12H2,(H2,18,19,20)
• InChIKey: HVKITLJIRVMNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-6-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(morpholin-4-yl)-6-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-morpholin-4-yl-6-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019974
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.7224402
• LogD (pH = 7.4): -0.027348425
• Log P: 0.8944035
• 摩尔折射率: 100.453 cm^3
• 极化性: 36.645073 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -0.51
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 3