2-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase编号: 124578
• 分子式: C9H10N2O3
• 平均质量: 194.1873
• 单一同位素质量: 194.06914219
• SMILES: [nH]1c(ncc(c1=O)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cc1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C9H10N2O3/c12-7(13)3-6-4-10-8(5-1-2-5)11-9(6)14/h4-5H,1-3H2,(H,12,13)(H,10,11,14)
• InChIKey: DGWZXVOOPFTDRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC传统名: (2-cyclopropyl-4-oxo-3H-pyrimidin-5-yl)acetic acid
• 别名: 2-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

登记号

• PubChem SID: 162218931
• PubChem CID: 51052014

理论计算性质

• Acid pKa: 4.0831766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6394784
• LogD (pH = 7.4): -3.3190415
• Log P: -0.20941034
• 摩尔折射率: 47.3724 cm^3
• 极化性: 18.161192 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true