3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamido]-3-phenylpropanoic acid

• ChemBase编号: 545217
• 分子式: C14H13N3O5
• 平均质量: 303.27012
• 单一同位素质量: 303.08552053
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NC(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1)NC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H13N3O5/c18-11(19)6-10(8-4-2-1-3-5-8)16-12(20)9-7-15-14(22)17-13(9)21/h1-5,7,10H,6H2,(H,16,20)(H,18,19)(H2,15,17,21,22)
• InChIKey: QYEKMOVVKHPUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamido]-3-phenylpropanoic acid
• IUPAC传统名: 3-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)formamido]-3-phenylpropanoic acid
• 别名: 3-{[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]amino}-3-phenylpropanoic acid

理论计算性质

JChem

• 摩尔折射率: 73.8293 cm^3
• 极化性: 28.372337 Å^3
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.060657
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8035579
• LogD (pH = 7.4): -3.4866102
• Log P: -0.35207823

Provided by Chembridge

• 极化表面积: 132.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 4
• Log P: -0.11
• LOG S: -2.63