2-ethyl-N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 633841
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: N1(c2c(F)cccc2)CC(CNC(=O)c2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C18H21FN4O/c1-2-17-20-10-14(11-21-17)18(24)22-9-13-7-8-23(12-13)16-6-4-3-5-15(16)19/h3-6,10-11,13H,2,7-9,12H2,1H3,(H,22,24)
• InChIKey: SLFWORGAHWCUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[1-(2-fluorophenyl)-3-pyrrolidinyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.198614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.447679
• LogD (pH = 7.4): 2.447712
• Log P: 2.4477131
• 摩尔折射率: 92.2329 cm^3
• 极化性: 33.87575 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5