5-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione dihydrochloride

• ChemBase编号: 121063
• 分子式: C9H16Cl2N4O2
• 平均质量: 283.15494
• 单一同位素质量: 282.06503113
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CCNCC1.Cl.Cl
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H14N4O2.2ClH/c14-8-7(5-11-9(15)12-8)6-13-3-1-10-2-4-13;;/h5,10H,1-4,6H2,(H2,11,12,14,15);2*1H
• InChIKey: CSXWDSLIEPPCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione dihydrochloride
• IUPAC传统名: 5-(piperazin-1-ylmethyl)-1,3-dihydropyrimidine-2,4-dione dihydrochloride
• 别名: 5-(piperazin-1-ylmethyl)pyrimidine-2,4(1H,3H)-dione dihydrochloride

登记号

• PubChem SID: 162215416
• PubChem CID: 71308048

理论计算性质

• Acid pKa: 9.810952
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.7241855
• LogD (pH = 7.4): -3.3991
• Log P: -2.0870852
• 摩尔折射率: 54.5833 cm^3
• 极化性: 21.123657 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl