7-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 656992
• 分子式: C15H14N6O2S
• 平均质量: 342.37566
• 单一同位素质量: 342.08989472
• SMILES: c1(n2c(nc1)CN(C(=O)c1sc(c3ncc[nH]3)cc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccc(s1)c1ncc[nH]1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H14N6O2S/c16-13(22)9-7-19-12-8-20(5-6-21(9)12)15(23)11-2-1-10(24-11)14-17-3-4-18-14/h1-4,7H,5-6,8H2,(H2,16,22)(H,17,18)
• InChIKey: UCPWZAGVJRVLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.747327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74880034
• LogD (pH = 7.4): -0.41753066
• Log P: -0.41091198
• 摩尔折射率: 98.4382 cm^3
• 极化性: 33.06531 Å^3
• 极化表面积: 109.9 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.15
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 3