4-(4-ethyl-5-methylpyrimidin-2-yl)-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 836960
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(nc(c(cn1)C)CC)N1CC(C(=O)Nc2ccc(F)cc2)NCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCNC(C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O/c1-3-15-12(2)10-21-18(23-15)24-9-8-20-16(11-24)17(25)22-14-6-4-13(19)5-7-14/h4-7,10,16,20H,3,8-9,11H2,1-2H3,(H,22,25)
• InChIKey: HDEWSCXKRPNDLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-5-methylpyrimidin-2-yl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 4-(4-ethyl-5-methylpyrimidin-2-yl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 4-(4-ethyl-5-methyl-2-pyrimidinyl)-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.518441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1758305
• LogD (pH = 7.4): 2.6836162
• Log P: 2.9129078
• 摩尔折射率: 96.4355 cm^3
• 极化性: 35.52218 Å^3
• 极化表面积: 70.15 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: 3.41
• LOG S: -4.62
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4