4-{[(5-fluoropyridin-3-yl)carbamoyl]amino}-N-methylbutanamide

• ChemBase编号: 426364
• 分子式: C11H15FN4O2
• 平均质量: 254.2608032
• 单一同位素质量: 254.11790396
• SMILES: C(=O)(Nc1cc(F)cnc1)NCCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCNC(=O)Nc1cncc(c1)F
• InChI: InChI=1S/C11H15FN4O2/c1-13-10(17)3-2-4-15-11(18)16-9-5-8(12)6-14-7-9/h5-7H,2-4H2,1H3,(H,13,17)(H2,15,16,18)
• InChIKey: GSTWEAFXQCXFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(5-fluoropyridin-3-yl)carbamoyl]amino}-N-methylbutanamide
• IUPAC传统名: 4-{[(5-fluoropyridin-3-yl)carbamoyl]amino}-N-methylbutanamide
• 别名: 4-({[(5-fluoropyridin-3-yl)amino]carbonyl}amino)-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 11.903955
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5535841
• LogD (pH = 7.4): -0.55350715
• Log P: -0.5534931
• 摩尔折射率: 64.8118 cm^3
• 极化性: 23.814688 Å^3
• 极化表面积: 83.12 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: 3
• Log P: -0.12
• LOG S: -2.26
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5