5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

• ChemBase编号: 648826
• 分子式: C18H15FN4O3S
• 平均质量: 386.4001032
• 单一同位素质量: 386.08488958
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC(C2)Oc2c(F)cccc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C18H15FN4O3S/c1-10-21-14(9-27-10)16-20-6-12(17(24)22-16)18(25)23-7-11(8-23)26-15-5-3-2-4-13(15)19/h2-6,9,11H,7-8H2,1H3,(H,20,22,24)
• InChIKey: AWXRXIFFZDHTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• 别名: 5-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.580819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4559205
• LogD (pH = 7.4): 3.4556458
• Log P: 3.455924
• 摩尔折射率: 107.0465 cm^3
• 极化性: 36.67113 Å^3
• 极化表面积: 88.44 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: 0.71
• LOG S: -2.62
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4