N-[2-fluoro-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase编号: 419076
• 分子式: C19H30FN5O2
• 平均质量: 379.4722032
• 单一同位素质量: 379.23835345
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCCCN2CCN(CC2)C)ccc1F
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C19H30FN5O2/c1-14(2)18(26)23-17-13-15(5-6-16(17)20)22-19(27)21-7-4-8-25-11-9-24(3)10-12-25/h5-6,13-14H,4,7-12H2,1-3H3,(H,23,26)(H2,21,22,27)
• InChIKey: NKNYBNBSMSUAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-fluoro-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• 别名: N-{2-fluoro-5-[({[3-(4-methylpiperazin-1-yl)propyl]amino}carbonyl)amino]phenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.7483015
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2157203
• LogD (pH = 7.4): 0.53858465
• Log P: 1.650745
• 摩尔折射率: 107.7098 cm^3
• 极化性: 39.80329 Å^3
• 极化表面积: 76.71 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: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -3.09
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7