5-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 484420
• 分子式: C13H12FN3O3S
• 平均质量: 309.3160832
• 单一同位素质量: 309.05834048
• SMILES: n1c(c(cnc1c1sc(cc1)C(=O)O)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H12FN3O3S/c14-8-7-15-11(9-1-2-10(21-9)13(18)19)16-12(8)17-3-5-20-6-4-17/h1-2,7H,3-6H2,(H,18,19)
• InChIKey: PHNHQOHFOLITQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
• 别名: 5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3684592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28583866
• LogD (pH = 7.4): -1.005992
• Log P: 2.1772978
• 摩尔折射率: 86.0966 cm^3
• 极化性: 28.149015 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.63
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3