N-[2-fluoro-5-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase编号: 579267
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: C(=O)(Nc1cc(NC(=O)C(C)C)c(cc1)F)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C18H22FN5O2/c1-11(2)17(25)24-16-9-13(4-5-15(16)19)23-18(26)22-12(3)8-14-10-20-6-7-21-14/h4-7,9-12H,8H2,1-3H3,(H,24,25)(H2,22,23,26)
• InChIKey: OBDFCHWYCJSEJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-fluoro-5-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]-2-methylpropanamide
• 别名: N-[2-fluoro-5-({[(1-methyl-2-pyrazin-2-ylethyl)amino]carbonyl}amino)phenyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.747698
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7492045
• LogD (pH = 7.4): 1.7491904
• Log P: 1.749209
• 摩尔折射率: 97.67 cm^3
• 极化性: 36.10292 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.24
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6