7-(cyclopropylmethyl)-N-(2-methoxy-2-methylpropyl)-6-(4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 464388
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2ccc(cc2)OC)cc(n1)C(=O)NCC(OC)(C)C
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)NCC(OC)(C)C
• InChI: InChI=1S/C23H28N4O4/c1-23(2,31-4)14-24-21(28)18-12-26-13-19(16-7-9-17(30-3)10-8-16)27(11-15-5-6-15)22(29)20(26)25-18/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,24,28)
• InChIKey: GVJCAQSTRTUZJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-(2-methoxy-2-methylpropyl)-6-(4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-(2-methoxy-2-methylpropyl)-6-(4-methoxyphenyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-(2-methoxy-2-methylpropyl)-6-(4-methoxyphenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.904091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9718825
• LogD (pH = 7.4): 1.9718823
• Log P: 1.9718825
• 摩尔折射率: 117.459 cm^3
• 极化性: 44.35914 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.14
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 8