N-{2-fluoro-5-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]phenyl}-2-methylpropanamide

• ChemBase编号: 461459
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCCNc2c(cncc2)C)ccc1F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCCNc1ccncc1C
• InChI: InChI=1S/C19H24FN5O2/c1-12(2)18(26)25-17-10-14(4-5-15(17)20)24-19(27)23-9-8-22-16-6-7-21-11-13(16)3/h4-7,10-12H,8-9H2,1-3H3,(H,21,22)(H,25,26)(H2,23,24,27)
• InChIKey: AEJOARHMZOMRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-fluoro-5-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]phenyl}-2-methylpropanamide
• IUPAC传统名: N-{2-fluoro-5-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]phenyl}-2-methylpropanamide
• 别名: N-(2-fluoro-5-{[({2-[(3-methylpyridin-4-yl)amino]ethyl}amino)carbonyl]amino}phenyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.74922
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.3106856
• LogD (pH = 7.4): 1.3630455
• Log P: 2.295269
• 摩尔折射率: 105.9423 cm^3
• 极化性: 38.044376 Å^3
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 7