4-[2-(ethylamino)pyrimidine-5-carbonyl]-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 412051
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C17H18FN5O2/c1-2-19-17-21-9-12(10-22-17)16(25)23-7-6-20-15(24)14(23)11-4-3-5-13(18)8-11/h3-5,8-10,14H,2,6-7H2,1H3,(H,20,24)(H,19,21,22)
• InChIKey: CQOALTSQXVRUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethylamino)pyrimidine-5-carbonyl]-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(ethylamino)pyrimidine-5-carbonyl]-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-3-(3-fluorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.600386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65833724
• LogD (pH = 7.4): 0.6584196
• Log P: 0.6584231
• 摩尔折射率: 91.8913 cm^3
• 极化性: 33.38412 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.94
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4