7-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 769462
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(n2c(nc1)CN(C(=O)CC1N(C(C)C)CCNC1=O)CC2)C(=O)N
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCn2c(C1)ncc2C(=O)N)C(C)C
• InChI: InChI=1S/C16H24N6O3/c1-10(2)21-4-3-18-16(25)11(21)7-14(23)20-5-6-22-12(15(17)24)8-19-13(22)9-20/h8,10-11H,3-7,9H2,1-2H3,(H2,17,24)(H,18,25)
• InChIKey: QQFUPSANXYCNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(1-isopropyl-3-oxopiperazin-2-yl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(1-isopropyl-3-oxopiperazin-2-yl)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.576957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7285762
• LogD (pH = 7.4): -2.3770967
• Log P: -2.2439318
• 摩尔折射率: 90.9129 cm^3
• 极化性: 34.660393 Å^3
• 极化表面积: 113.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.52
• 极化表面积: 113.56 Å^2
• 可自由旋转的化学键: 4