6-amino-1,3-dimethyl-5-(piperazin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride

• ChemBase编号: 250474
• 分子式: C10H18ClN5O2
• 平均质量: 275.73522
• 单一同位素质量: 275.11490252
• SMILES: n1(c(c(c(=O)n(c1=O)C)N1CCNCC1)N)C.Cl
• Canonical SMILES: Nc1c(N2CCNCC2)c(=O)n(c(=O)n1C)C.Cl
• InChI: InChI=1S/C10H17N5O2.ClH/c1-13-8(11)7(9(16)14(2)10(13)17)15-5-3-12-4-6-15;/h12H,3-6,11H2,1-2H3;1H
• InChIKey: AOWSDZNIMHMSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1,3-dimethyl-5-(piperazin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride
• IUPAC传统名: 6-amino-1,3-dimethyl-5-(piperazin-1-yl)pyrimidine-2,4-dione hydrochloride
• 别名: 6-amino-1,3-dimethyl-5-piperazin-1-ylpyrimidine-2,4(1H,3H)-dione hydrochloride

登记号

• MDL号: MFCD08447208
• PubChem SID: 164306384
• PubChem CID: 45286046

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.538852
• LogD (pH = 7.4): -3.047761
• Log P: -1.5134435
• 摩尔折射率: 73.1483 cm^3
• 极化性: 23.737772 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 198 - 200°C
• 疏水性(logP): -1.649

产品相关信息

• 纯度: 95%
• 成盐信息: HCl