2-(2-aminoethyl)-5-methyl-1,4,5,6-tetrahydropyrimidine-4,6-dione dihydrochloride

• ChemBase编号: 243852
• 分子式: C7H13Cl2N3O2
• 平均质量: 242.10302
• 单一同位素质量: 241.03848203
• SMILES: N1=C(NC(=O)C(C1=O)C)CCN.Cl.Cl
• Canonical SMILES: NCCC1=NC(=O)C(C(=O)N1)C.Cl.Cl
• InChI: InChI=1S/C7H11N3O2.2ClH/c1-4-6(11)9-5(2-3-8)10-7(4)12;;/h4H,2-3,8H2,1H3,(H,9,10,11,12);2*1H
• InChIKey: RYDNPCAZOYQWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-5-methyl-1,4,5,6-tetrahydropyrimidine-4,6-dione dihydrochloride
• IUPAC传统名: 2-(2-aminoethyl)-5-methyl-1,5-dihydropyrimidine-4,6-dione dihydrochloride
• 别名: 2-(2-aminoethyl)-5-methyl-1,4,5,6-tetrahydropyrimidine-4,6-dione dihydrochloride

登记号

• MDL号: MFCD22628392
• PubChem SID: 164299762
• PubChem CID: 71757360

理论计算性质

• Acid pKa: 7.314378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3577313
• LogD (pH = 7.4): -3.2169328
• Log P: -3.052225
• 摩尔折射率: 41.7888 cm^3
• 极化性: 16.491697 Å^3
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.814

产品相关信息

• 纯度: 95%