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

• ChemBase编号: 653520
• 分子式: C10H12N6O2
• 平均质量: 248.24128
• 单一同位素质量: 248.10217365
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNc1nc(ncc1C)N
• Canonical SMILES: Nc1ncc(c(n1)NCc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C10H12N6O2/c1-5-2-13-9(11)15-7(5)12-3-6-4-14-10(18)16-8(6)17/h2,4H,3H2,1H3,(H3,11,12,13,15)(H2,14,16,17,18)
• InChIKey: JBKMDWIHFPZDRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671553
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0110369
• LogD (pH = 7.4): -0.9370614
• Log P: -0.74168205
• 摩尔折射率: 66.757 cm^3
• 极化性: 23.354803 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: 0.38
• LOG S: -1.39
• 极化表面积: 129.55 Å^2
• 可自由旋转的化学键: 3