5-(aminomethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 306633
• 分子式: C5H7N3O2
• 平均质量: 141.12798
• 单一同位素质量: 141.05382648
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN
• Canonical SMILES: NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H7N3O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,1,6H2,(H2,7,8,9,10)
• InChIKey: YJHUFZQMNTWHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(aminomethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(aminomethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(aminomethyl)-2,4(1H,3H)-pyrimidinedione

登记号

• CAS号: 89179-86-2
• MDL号: MFCD01332863

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.729017
• LogD (pH = 7.4): -3.3624046
• Log P: -2.1972885
• 摩尔折射率: 33.7586 cm^3
• 极化性: 13.004926 Å^3
• 极化表面积: 84.22 Å^2