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

• ChemBase编号: 370257
• 分子式: C11H13N5O3
• 平均质量: 263.25262
• 单一同位素质量: 263.1018393
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H13N5O3/c1-19-5-8-2-9(15-6-14-8)12-3-7-4-13-11(18)16-10(7)17/h2,4,6H,3,5H2,1H3,(H,12,14,15)(H2,13,16,17,18)
• InChIKey: ILZQMENDXRAZDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.670184
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1628252
• LogD (pH = 7.4): -1.1502066
• Log P: -1.1477149
• 摩尔折射率: 68.1143 cm^3
• 极化性: 24.826105 Å^3
• 极化表面积: 105.24 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: 5
• 质子供体: 3
• Log P: -0.46
• LOG S: -0.89
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 5