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

• ChemBase编号: 585357
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCC1CC1
• Canonical SMILES: O=C(c1nc2n(c1)cc(n(c2=O)C)c1cc(oc1C)C)NCC1CC1
• InChI: InChI=1S/C18H20N4O3/c1-10-6-13(11(2)25-10)15-9-22-8-14(17(23)19-7-12-4-5-12)20-16(22)18(24)21(15)3/h6,8-9,12H,4-5,7H2,1-3H3,(H,19,23)
• InChIKey: GFYXLNAFPVCJAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0187457
• LogD (pH = 7.4): 1.0187457
• Log P: 1.0187457
• 摩尔折射率: 93.7081 cm^3
• 极化性: 34.211483 Å^3
• 极化表面积: 80.37 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.04
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 4