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

• ChemBase编号: 631215
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)cc(n1)C(=O)NCC1CC1
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC1CC1)c1cc(oc1C)C)C
• InChI: InChI=1S/C22H26N4O3/c1-13(2)7-8-26-19(17-9-14(3)29-15(17)4)12-25-11-18(24-20(25)22(26)28)21(27)23-10-16-5-6-16/h7,9,11-12,16H,5-6,8,10H2,1-4H3,(H,23,27)
• InChIKey: STCMNEASCVHHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(cyclopropylmethyl)-6-(2,5-dimethyl-3-furyl)-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: 13.939108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3799918
• LogD (pH = 7.4): 2.3799918
• Log P: 2.3799918
• 摩尔折射率: 112.8263 cm^3
• 极化性: 41.300293 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.11
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6