N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 602060
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NC(Cc1ccc(F)cc1)(C)C
• Canonical SMILES: Fc1ccc(cc1)CC(NC(=O)c1cn2c(n1)CNCC2)(C)C
• InChI: InChI=1S/C17H21FN4O/c1-17(2,9-12-3-5-13(18)6-4-12)21-16(23)14-11-22-8-7-19-10-15(22)20-14/h3-6,11,19H,7-10H2,1-2H3,(H,21,23)
• InChIKey: PXCUWSAQIUQFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.532594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74081886
• LogD (pH = 7.4): 1.7905574
• Log P: 1.8515968
• 摩尔折射率: 86.7596 cm^3
• 极化性: 32.85606 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.66
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4