4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 575572
• 分子式: C17H22ClN7O
• 平均质量: 375.85588
• 单一同位素质量: 375.15743604
• SMILES: n1c(cc(nc1N)N1CCN(c2ncc(cc2)Cl)CC1)N1CCOCC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C17H22ClN7O/c18-13-1-2-14(20-12-13)23-3-5-24(6-4-23)15-11-16(22-17(19)21-15)25-7-9-26-10-8-25/h1-2,11-12H,3-10H2,(H2,19,21,22)
• InChIKey: GPURMHNJVOEDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-6-(4-morpholinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.01993
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5321674
• LogD (pH = 7.4): 2.7079623
• Log P: 2.8051674
• 摩尔折射率: 105.4374 cm^3
• 极化性: 37.684235 Å^3
• 极化表面积: 83.64 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.5
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3