4-fluoro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide

• ChemBase编号: 477742
• 分子式: C15H16FN5O2
• 平均质量: 317.3182432
• 单一同位素质量: 317.128803
• SMILES: c1(C(=O)NCCNC(=O)c2ccc(cc2)F)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN5O2/c1-17-15-20-8-11(9-21-15)14(23)19-7-6-18-13(22)10-2-4-12(16)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,18,22)(H,19,23)(H,17,20,21)
• InChIKey: RFRLYKQTKXMSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.675822
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.29425824
• LogD (pH = 7.4): 0.29435372
• Log P: 0.29435512
• 摩尔折射率: 85.1177 cm^3
• 极化性: 30.240646 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: 0.54
• LOG S: -1.98
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6