5-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 515243
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1nnc(c1)C1COCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C12H15N5O3/c18-11-8(5-13-12(19)14-11)1-3-17-6-10(15-16-17)9-2-4-20-7-9/h5-6,9H,1-4,7H2,(H2,13,14,18,19)
• InChIKey: RJCQZBPLJIQVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.01204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6493452
• LogD (pH = 7.4): -0.6503763
• Log P: -0.6493286
• 摩尔折射率: 80.5004 cm^3
• 极化性: 26.07456 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -1.77
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 4