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

• ChemBase编号: 452493
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: N1(C(=O)CC(NC(=O)c2c(nc(nc2)C2CC2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C20H21FN4O2/c1-12-17(9-22-19(23-12)14-5-6-14)20(27)24-16-8-18(26)25(11-16)10-13-3-2-4-15(21)7-13/h2-4,7,9,14,16H,5-6,8,10-11H2,1H3,(H,24,27)
• InChIKey: CYAIKONTEBIKTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.644187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6380275
• LogD (pH = 7.4): 1.6381229
• Log P: 1.6381245
• 摩尔折射率: 98.2423 cm^3
• 极化性: 36.853176 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.69
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5