2-(4-tert-butylphenoxymethyl)-5-(2,3-dihydro-1H-isoindole-2-carbonyl)pyrimidin-4-ol

• ChemBase编号: 547822
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(C(=O)c2c(nc(nc2)COc2ccc(C(C)(C)C)cc2)O)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-24(2,3)18-8-10-19(11-9-18)30-15-21-25-12-20(22(28)26-21)23(29)27-13-16-6-4-5-7-17(16)14-27/h4-12H,13-15H2,1-3H3,(H,25,26,28)
• InChIKey: HOIBMJYLCKHCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-5-(2,3-dihydro-1H-isoindole-2-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-5-(1,3-dihydroisoindole-2-carbonyl)pyrimidin-4-ol
• 别名: 2-[(4-tert-butylphenoxy)methyl]-5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.558616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3612185
• LogD (pH = 7.4): 5.3609295
• Log P: 5.3612223
• 摩尔折射率: 116.3081 cm^3
• 极化性: 43.91983 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.0
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5