6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 122516
• 分子式: C12H13N3O4
• 平均质量: 263.24932
• 单一同位素质量: 263.09060591
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCc1cc(c(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1O)CCn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C12H13N3O4/c13-10-6-11(18)14-12(19)15(10)4-3-7-1-2-8(16)9(17)5-7/h1-2,5-6,16-17H,3-4,13H2,(H,14,18,19)
• InChIKey: VDHFHWFRDFDIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-[2-(3,4-dihydroxyphenyl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 6-amino-1-(3,4-dihydroxyphenethyl)pyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162216869
• PubChem CID: 4905640

理论计算性质

• Acid pKa: 9.135956
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.27129406
• LogD (pH = 7.4): 0.26529577
• Log P: 0.2731894
• 摩尔折射率: 77.1314 cm^3
• 极化性: 25.265099 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true