4-{3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}morpholine-2-carboxylic acid

• ChemBase编号: 573788
• 分子式: C14H15N3O5S
• 平均质量: 337.351
• 单一同位素质量: 337.0732416
• SMILES: c12c(sc(c1C)C(=O)N1CC(C(=O)O)OCC1)ncn(c2=O)C
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C14H15N3O5S/c1-7-9-11(15-6-16(2)12(9)18)23-10(7)13(19)17-3-4-22-8(5-17)14(20)21/h6,8H,3-5H2,1-2H3,(H,20,21)
• InChIKey: HBWOENJEKXFXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-{3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl}morpholine-2-carboxylic acid
• 别名: 4-[(3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2641475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9130166
• LogD (pH = 7.4): -3.1246176
• Log P: 0.1965624
• 摩尔折射率: 82.6633 cm^3
• 极化性: 30.084335 Å^3
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.23
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 2