N-(5-fluoro-2-methylphenyl)-2-{[2-(methylamino)pyridin-4-yl]formamido}propanamide

• ChemBase编号: 653443
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: C(=O)(NC(C(=O)Nc1cc(ccc1C)F)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NC(C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C17H19FN4O2/c1-10-4-5-13(18)9-14(10)22-16(23)11(2)21-17(24)12-6-7-20-15(8-12)19-3/h4-9,11H,1-3H3,(H,19,20)(H,21,24)(H,22,23)
• InChIKey: GSZYROSMRNBGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-{[2-(methylamino)pyridin-4-yl]formamido}propanamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-{[2-(methylamino)pyridin-4-yl]formamido}propanamide
• 别名: N-{2-[(5-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.946239
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9412645
• LogD (pH = 7.4): 2.0329826
• Log P: 2.0342982
• 摩尔折射率: 92.4969 cm^3
• 极化性: 33.03492 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: 2.19
• LOG S: -3.48
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5