2-methyl-3-{[2-(phenylamino)pyrimidin-5-yl]formamido}propanoic acid

• ChemBase编号: 380858
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(ncc(C(=O)NCC(C(=O)O)C)cn1)Nc1ccccc1
• Canonical SMILES: OC(=O)C(CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C15H16N4O3/c1-10(14(21)22)7-16-13(20)11-8-17-15(18-9-11)19-12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,16,20)(H,21,22)(H,17,18,19)
• InChIKey: GYWJDNFYSZPZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[2-(phenylamino)pyrimidin-5-yl]formamido}propanoic acid
• IUPAC传统名: 2-methyl-3-{[2-(phenylamino)pyrimidin-5-yl]formamido}propanoic acid
• 别名: 3-{[(2-anilino-5-pyrimidinyl)carbonyl]amino}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.3023508
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6819771
• LogD (pH = 7.4): -1.9253243
• Log P: 1.5007459
• 摩尔折射率: 80.4881 cm^3
• 极化性: 30.035463 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: 0.72
• LOG S: -2.0
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6