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

• ChemBase编号: 704451
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNc1nc(nc(c1CC=C)C)N
• Canonical SMILES: C=CCc1c(NCc2c[nH]c(=O)[nH]c2=O)nc(nc1C)N
• InChI: InChI=1S/C13H16N6O2/c1-3-4-9-7(2)17-12(14)18-10(9)15-5-8-6-16-13(21)19-11(8)20/h3,6H,1,4-5H2,2H3,(H3,14,15,17,18)(H2,16,19,20,21)
• InChIKey: JBMIIAXZDABLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.678016
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.8440437
• LogD (pH = 7.4): -0.6535598
• Log P: -0.14331612
• 摩尔折射率: 80.5946 cm^3
• 极化性: 28.579046 Å^3
• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.4
• LOG S: -2.87
• 极化表面积: 129.55 Å^2
• 可自由旋转的化学键: 5