4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 446090
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN5O2/c1-2-20-18-21-9-14(10-22-18)17(26)24-8-7-23(16(25)12-24)11-13-3-5-15(19)6-4-13/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,20,21,22)
• InChIKey: PLHHQAUQNGHFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-1-(4-fluorobenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.313388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67005634
• LogD (pH = 7.4): 0.6701418
• Log P: 0.67014295
• 摩尔折射率: 97.0427 cm^3
• 极化性: 35.213886 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.87
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5