N-cyclobutyl-7-(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 787103
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(n(c(=O)c2n(c1)cc(n2)C(=O)NC1CCC1)CC1CC1)c1c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C21H24N4O3/c1-12-8-16(13(2)28-12)18-11-24-10-17(20(26)22-15-4-3-5-15)23-19(24)21(27)25(18)9-14-6-7-14/h8,10-11,14-15H,3-7,9H2,1-2H3,(H,22,26)
• InChIKey: KNEGUTKBRPTOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-7-(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclobutyl-7-(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-cyclobutyl-7-(cyclopropylmethyl)-6-(2,5-dimethyl-3-furyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9288789
• LogD (pH = 7.4): 1.9288788
• Log P: 1.9288789
• 摩尔折射率: 105.5203 cm^3
• 极化性: 38.992264 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 5