1-{2-[4-(4-hydroxyquinolin-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 402285
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c2nc3c(c(c2)O)cccc3)c1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCn1nnc(c1)c1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H18N6O2/c1-12-9-13(2)25(19(27)20-12)8-7-24-11-17(22-23-24)16-10-18(26)14-5-3-4-6-15(14)21-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,26)
• InChIKey: HMRUZDAAFLDCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-hydroxyquinolin-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(4-hydroxyquinolin-2-yl)-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(4-hydroxyquinolin-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.256009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1571295
• LogD (pH = 7.4): 2.1565442
• Log P: 2.1571379
• 摩尔折射率: 111.9149 cm^3
• 极化性: 40.141502 Å^3
• 极化表面积: 96.5 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.97
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4