7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 854419
• 分子式: C14H14N4O4S
• 平均质量: 334.35036
• 单一同位素质量: 334.07357595
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C14H14N4O4S/c15-13(19)8-5-16-10-6-17(1-2-18(8)10)14(20)12-11-9(7-23-12)21-3-4-22-11/h5,7H,1-4,6H2,(H2,15,19)
• InChIKey: LCFUKFTUJPCQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.829306
• LogD (pH = 7.4): -0.8011589
• Log P: -0.8007858
• 摩尔折射率: 81.5551 cm^3
• 极化性: 30.39495 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.07
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 2