2-ethyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pyrimidine-5-carboxamide

• ChemBase编号: 695564
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)CC)C1)CCc1ccc(F)cc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O2/c1-2-17-21-10-14(11-22-17)19(26)23-16-9-18(25)24(12-16)8-7-13-3-5-15(20)6-4-13/h3-6,10-11,16H,2,7-9,12H2,1H3,(H,23,26)
• InChIKey: GUGWJQWMINWGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.285247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6454563
• LogD (pH = 7.4): 1.6454682
• Log P: 1.645469
• 摩尔折射率: 95.6335 cm^3
• 极化性: 35.81409 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6