4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 447611
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12c(C3c4c(NC(=O)C3)cc(c(c4)C)O)cnn1c(cc(n2)C)C
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1cnn2c1nc(C)cc2C)C
• InChI: InChI=1S/C18H18N4O2/c1-9-4-13-12(6-17(24)21-15(13)7-16(9)23)14-8-19-22-11(3)5-10(2)20-18(14)22/h4-5,7-8,12,23H,6H2,1-3H3,(H,21,24)
• InChIKey: AISKOXQAKPYUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

Provided by Chembridge

• LOG S: -3.46
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 2
• Log P: 2.23

JChem

• 摩尔折射率: 103.3084 cm^3
• 极化性: 33.872856 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.535297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1578884
• LogD (pH = 7.4): 2.1548054
• Log P: 2.1579564