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

• ChemBase编号: 346822
• 分子式: C11H10N6O3
• 平均质量: 274.2355
• 单一同位素质量: 274.08143821
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNc1c2c(onc2C)ncn1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C11H10N6O3/c1-5-7-8(14-4-15-10(7)20-17-5)12-2-6-3-13-11(19)16-9(6)18/h3-4H,2H2,1H3,(H,12,14,15)(H2,13,16,18,19)
• InChIKey: GBSDVGCJSAZNRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.67017
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2273101
• LogD (pH = 7.4): -1.2250644
• Log P: -1.222708
• 摩尔折射率: 69.3832 cm^3
• 极化性: 25.106314 Å^3
• 极化表面积: 122.04 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: 6
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.25
• 极化表面积: 129.56 Å^2
• 可自由旋转的化学键: 3