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

• ChemBase编号: 773672
• 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)c2cc(ncc2)NC)C1)Cc1cc(F)ccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O2/c1-20-16-8-13(5-6-21-16)18(25)22-15-9-17(24)23(11-15)10-12-3-2-4-14(19)7-12/h2-8,15H,9-11H2,1H3,(H,20,21)(H,22,25)
• InChIKey: KZWMKZQUDNVVFZ-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-4-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9124244
• LogD (pH = 7.4): 1.0065942
• Log P: 1.0079482
• 摩尔折射率: 93.3133 cm^3
• 极化性: 34.232964 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: 2.7
• LOG S: -3.78
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4