4-({[2-(phenylamino)pyrimidin-5-yl]formamido}methyl)benzoic acid

• ChemBase编号: 675758
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(ncc(C(=O)NCc2ccc(C(=O)O)cc2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H16N4O3/c24-17(20-10-13-6-8-14(9-7-13)18(25)26)15-11-21-19(22-12-15)23-16-4-2-1-3-5-16/h1-9,11-12H,10H2,(H,20,24)(H,25,26)(H,21,22,23)
• InChIKey: OBLSJOROLPYCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(phenylamino)pyrimidin-5-yl]formamido}methyl)benzoic acid
• IUPAC传统名: 4-({[2-(phenylamino)pyrimidin-5-yl]formamido}methyl)benzoic acid
• 别名: 4-({[(2-anilino-5-pyrimidinyl)carbonyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.065379
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.17785
• LogD (pH = 7.4): -0.4956512
• Log P: 2.6248198
• 摩尔折射率: 96.9984 cm^3
• 极化性: 35.87995 Å^3
• 极化表面积: 104.21 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: 5
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.72
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6