1-(2,4-dimethylpyrimidine-5-carbonyl)-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 374506
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)C(C(=O)Nc2ccc(F)cc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(nc1C)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN5O2/c1-11-15(9-21-12(2)22-11)18(26)24-8-7-20-10-16(24)17(25)23-14-5-3-13(19)4-6-14/h3-6,9,16,20H,7-8,10H2,1-2H3,(H,23,25)
• InChIKey: AAUPGRPOPJUYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylpyrimidine-5-carbonyl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(2,4-dimethylpyrimidine-5-carbonyl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.897294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81418973
• LogD (pH = 7.4): 0.59348285
• Log P: 0.75970155
• 摩尔折射率: 95.889 cm^3
• 极化性: 35.428047 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.16
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3