6-(2,5-dimethylfuran-3-yl)-N-[(2R)-1-hydroxybutan-2-yl]-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 412686
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)cc(n1)C(=O)N[C@@H](CO)CC
• Canonical SMILES: CC[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C)CO
• InChI: InChI=1S/C22H28N4O4/c1-6-16(12-27)23-21(28)18-10-25-11-19(17-9-14(4)30-15(17)5)26(8-7-13(2)3)22(29)20(25)24-18/h7,9-11,16,27H,6,8,12H2,1-5H3,(H,23,28)/t16-/m1/s1
• InChIKey: OOYDUKQDLVMLFR-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8484099
• LogD (pH = 7.4): 1.8484099
• Log P: 1.8484099
• 摩尔折射率: 116.1194 cm^3
• 极化性: 42.667046 Å^3
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.8
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 7