N-{2-[(2-amino-4-phenylpyrimidin-5-yl)formamido]ethyl}-4-fluorobenzamide

• ChemBase编号: 742325
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C20H18FN5O2/c21-15-8-6-14(7-9-15)18(27)23-10-11-24-19(28)16-12-25-20(22)26-17(16)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,23,27)(H,24,28)(H2,22,25,26)
• InChIKey: SLCKUECVLPBBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-amino-4-phenylpyrimidin-5-yl)formamido]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[(2-amino-4-phenylpyrimidin-5-yl)formamido]ethyl}-4-fluorobenzamide
• 别名: 2-amino-N-{2-[(4-fluorobenzoyl)amino]ethyl}-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324506
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0244677
• LogD (pH = 7.4): 2.0257108
• Log P: 2.0257268
• 摩尔折射率: 104.3885 cm^3
• 极化性: 39.240345 Å^3
• 极化表面积: 110.0 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: 2.25
• LOG S: -3.89
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6