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

• ChemBase编号: 440696
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NC(CN(C)C)C
• Canonical SMILES: CN(CC(NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)C)C
• InChI: InChI=1S/C19H25N5O3/c1-11(8-22(4)5)20-18(25)15-9-24-10-16(14-7-12(2)27-13(14)3)23(6)19(26)17(24)21-15/h7,9-11H,8H2,1-6H3,(H,20,25)
• InChIKey: KBQXLKPBEOGXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethylamino)propan-2-yl]-6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(dimethylamino)propan-2-yl]-6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)-1-methylethyl]-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: 14.03547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3672647
• LogD (pH = 7.4): -0.6685938
• Log P: 0.673388
• 摩尔折射率: 104.204 cm^3
• 极化性: 38.28998 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: 1.11
• LOG S: -2.86
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5