2-(4-fluorophenoxymethyl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrimidin-4-ol

• ChemBase编号: 550776
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H18FN3O3/c22-16-5-7-17(8-6-16)28-13-19-23-11-18(20(26)24-19)21(27)25-10-9-14-3-1-2-4-15(14)12-25/h1-8,11H,9-10,12-13H2,(H,23,24,26)
• InChIKey: JTHNUHKCRUEAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-fluorophenoxymethyl)pyrimidin-4-ol
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-2-[(4-fluorophenoxy)methyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.562545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1933284
• LogD (pH = 7.4): 4.193042
• Log P: 4.193332
• 摩尔折射率: 102.6136 cm^3
• 极化性: 38.173378 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 2.29
• LOG S: -3.92
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4