5-{[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 366993
• 分子式: C11H14N6O2
• 平均质量: 262.26786
• 单一同位素质量: 262.11782372
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNc1nc(nc(c1C)C)N
• Canonical SMILES: Nc1nc(NCc2c[nH]c(=O)[nH]c2=O)c(c(n1)C)C
• InChI: InChI=1S/C11H14N6O2/c1-5-6(2)15-10(12)16-8(5)13-3-7-4-14-11(19)17-9(7)18/h4H,3H2,1-2H3,(H3,12,13,15,16)(H2,14,17,18,19)
• InChIKey: DEYLCRJCRNMCNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.67696
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.413142
• LogD (pH = 7.4): -1.192818
• Log P: -0.7238673
• 摩尔折射率: 71.3485 cm^3
• 极化性: 25.104246 Å^3
• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.84
• LOG S: -1.96
• 极化表面积: 129.55 Å^2
• 可自由旋转的化学键: 3