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

• ChemBase编号: 539082
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: N1(C(=O)CC(NC(=O)c2c(nccc2)NC)C1)Cc1cc(F)ccc1
• Canonical SMILES: CNc1ncccc1C(=O)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O2/c1-20-17-15(6-3-7-21-17)18(25)22-14-9-16(24)23(11-14)10-12-4-2-5-13(19)8-12/h2-8,14H,9-11H2,1H3,(H,20,21)(H,22,25)
• InChIKey: HPMXFHBGLSNJEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4369334
• LogD (pH = 7.4): 1.6542552
• Log P: 1.6579481
• 摩尔折射率: 93.3133 cm^3
• 极化性: 34.234344 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.44
• LOG S: -3.78
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5