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

• ChemBase编号: 717951
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(n2c(nc1)CN(C(=O)c1sc(cc1)C1OCCC1)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H18N4O3S/c17-15(21)10-8-18-14-9-19(5-6-20(10)14)16(22)13-4-3-12(24-13)11-2-1-7-23-11/h3-4,8,11H,1-2,5-7,9H2,(H2,17,21)
• InChIKey: VDVFJTATWRPRHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(oxolan-2-yl)thiophene-2-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[5-(oxolan-2-yl)thiophene-2-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[5-(tetrahydrofuran-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: 13.87256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13134213
• LogD (pH = 7.4): 0.15948927
• Log P: 0.1598624
• 摩尔折射率: 89.1601 cm^3
• 极化性: 33.324886 Å^3
• 极化表面积: 90.45 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: 1
• Log P: -0.03
• LOG S: -3.01
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3