2-[(2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 366026
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H20N4O4/c1-11-9-12(2)21(17(25)20-11)8-7-18-16(24)13-5-3-4-6-14(13)19-10-15(22)23/h3-6,9,19H,7-8,10H2,1-2H3,(H,18,24)(H,22,23)
• InChIKey: ZTIPHCVCPOLUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.964516
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.032344
• LogD (pH = 7.4): -2.666165
• Log P: 0.5122161
• 摩尔折射率: 94.6136 cm^3
• 极化性: 34.268932 Å^3
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.42
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 7