3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,3-diazinane-2,4-dione

• ChemBase编号: 597072
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: N1(C(=O)NCCC1=O)CC1Oc2c(c(nc(n2)C)C)C1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C13H16N4O3/c1-7-10-5-9(20-12(10)16-8(2)15-7)6-17-11(18)3-4-14-13(17)19/h9H,3-6H2,1-2H3,(H,14,19)
• InChIKey: UDQXXTVKLAFGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,3-diazinane-2,4-dione
• 别名: 3-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 12.936825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19138724
• LogD (pH = 7.4): 0.23701395
• Log P: 0.23762925
• 摩尔折射率: 70.3679 cm^3
• 极化性: 26.699045 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -1.46
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2