N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxypyrimidine-5-carboxamide

• ChemBase编号: 379128
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)OC)C1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ncc(cn1)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H17FN4O3/c1-25-17-19-7-12(8-20-17)16(24)21-14-6-15(23)22(10-14)9-11-3-2-4-13(18)5-11/h2-5,7-8,14H,6,9-10H2,1H3,(H,21,24)
• InChIKey: LGNNRPPNLTZLKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.312572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75598896
• LogD (pH = 7.4): 0.75598884
• Log P: 0.7559893
• 摩尔折射率: 88.0364 cm^3
• 极化性: 32.95712 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.04
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5