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

• ChemBase编号: 564172
• 分子式: C17H14N6O3
• 平均质量: 350.33146
• 单一同位素质量: 350.11273834
• SMILES: c1(nnn(c1)CCc1c(=O)[nH]c(=O)[nH]c1)c1nc2c(c(c1)O)cccc2
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1nnc(c1)c1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C17H14N6O3/c24-15-7-13(19-12-4-2-1-3-11(12)15)14-9-23(22-21-14)6-5-10-8-18-17(26)20-16(10)25/h1-4,7-9H,5-6H2,(H,19,24)(H2,18,20,25,26)
• InChIKey: XPLDSEFMXGHUJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 102.2076 cm^3
• 极化性: 36.85867 Å^3
• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.816088
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3599507
• LogD (pH = 7.4): 1.3583307
• Log P: 1.359972

Provided by Chembridge

• 极化表面积: 129.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.98