N-[2-fluoro-5-({methyl[2-(pyridin-4-yl)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase编号: 766281
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: C(=O)(Nc1cc(NC(=O)C(C)C)c(cc1)F)N(CCc1ccncc1)C
• Canonical SMILES: O=C(C(C)C)Nc1cc(ccc1F)NC(=O)N(CCc1ccncc1)C
• InChI: InChI=1S/C19H23FN4O2/c1-13(2)18(25)23-17-12-15(4-5-16(17)20)22-19(26)24(3)11-8-14-6-9-21-10-7-14/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: PFYXJCWEXGEKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({methyl[2-(pyridin-4-yl)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-fluoro-5-({methyl[2-(pyridin-4-yl)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• 别名: N-[2-fluoro-5-({[methyl(2-pyridin-4-ylethyl)amino]carbonyl}amino)phenyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.745675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6278665
• LogD (pH = 7.4): 2.7424042
• Log P: 2.7441592
• 摩尔折射率: 100.8826 cm^3
• 极化性: 36.965023 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.13
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6