4-(3-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}propyl)piperazin-2-one

• ChemBase编号: 547647
• 分子式: C15H23FN6O2
• 平均质量: 338.3805232
• 单一同位素质量: 338.18665223
• SMILES: n1c(c(cnc1NCCCN1CC(=O)NCC1)F)N1CCOCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C15H23FN6O2/c16-12-10-19-15(20-14(12)22-6-8-24-9-7-22)18-2-1-4-21-5-3-17-13(23)11-21/h10H,1-9,11H2,(H,17,23)(H,18,19,20)
• InChIKey: NWDVFZLOZPYLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}propyl)piperazin-2-one
• IUPAC传统名: 4-(3-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}propyl)piperazin-2-one
• 别名: 4-{3-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]propyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.507333
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2587457
• LogD (pH = 7.4): -0.39862412
• Log P: -0.37020144
• 摩尔折射率: 90.6141 cm^3
• 极化性: 32.829746 Å^3
• 极化表面积: 82.62 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: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.88
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6