N-ethyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 556680
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: C(=O)(N1CCN(c2c(F)cccc2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H20FN5O/c1-2-19-17-20-11-13(12-21-17)16(24)23-9-7-22(8-10-23)15-6-4-3-5-14(15)18/h3-6,11-12H,2,7-10H2,1H3,(H,19,20,21)
• InChIKey: TUHKBDUYQDIGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7369541
• LogD (pH = 7.4): 1.7370406
• Log P: 1.7370417
• 摩尔折射率: 93.2475 cm^3
• 极化性: 33.271072 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.06
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4