N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 512497
• 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)c2c(ncnc2)CCC)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCCc1ncncc1C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H21FN4O2/c1-2-4-17-16(9-21-12-22-17)19(26)23-15-8-18(25)24(11-15)10-13-5-3-6-14(20)7-13/h3,5-7,9,12,15H,2,4,8,10-11H2,1H3,(H,23,26)
• InChIKey: RUIOOSHTOGDVQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2879925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5113328
• LogD (pH = 7.4): 1.5113485
• Log P: 1.5113492
• 摩尔折射率: 95.4466 cm^3
• 极化性: 35.81115 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: 1.35
• LOG S: -2.95
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6