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

• ChemBase编号: 824983
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)C
• InChI: InChI=1S/C18H23N5O3/c1-11-8-13(12(2)26-11)15-10-23-9-14(17(24)19-6-7-21(3)4)20-16(23)18(25)22(15)5/h8-10H,6-7H2,1-5H3,(H,19,24)
• InChIKey: MNYUFYQXZLTYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-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: 13.92639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.630937
• LogD (pH = 7.4): -0.88235426
• Log P: 0.25681296
• 摩尔折射率: 99.7852 cm^3
• 极化性: 36.456795 Å^3
• 极化表面积: 83.61 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.46
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5