5-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid

• ChemBase编号: 751904
• 分子式: C13H14N4O3S
• 平均质量: 306.34026
• 单一同位素质量: 306.07866133
• SMILES: n1c(cc(c2sc(cc2)C(=O)O)nc1N)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)c1ccc(s1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C13H14N4O3S/c14-13-15-8(9-1-2-10(21-9)12(18)19)7-11(16-13)17-3-5-20-6-4-17/h1-2,7H,3-6H2,(H,18,19)(H2,14,15,16)
• InChIKey: GCQGHSBHWHZRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid
• 别名: 5-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.009668
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.1832416
• LogD (pH = 7.4): -1.2691689
• Log P: -0.03087759
• 摩尔折射率: 79.8797 cm^3
• 极化性: 30.1718 Å^3
• 极化表面积: 101.57 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: 2
• Log P: 1.32
• LOG S: -2.56
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 3