6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-2-(2-methylpyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 397715
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)c1)C(=O)N1C(CCC1)C
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCC1C)c1cc(oc1C)C)C
• InChI: InChI=1S/C23H28N4O3/c1-14(2)8-10-27-20(18-11-16(4)30-17(18)5)13-25-12-19(24-21(25)23(27)29)22(28)26-9-6-7-15(26)3/h8,11-13,15H,6-7,9-10H2,1-5H3
• InChIKey: LZQQXGMFCGJFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-2-(2-methylpyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-2-(2-methylpyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-7-(3-methylbut-2-en-1-yl)-2-[(2-methylpyrrolidin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.645463
• LogD (pH = 7.4): 2.645463
• Log P: 2.645463
• 摩尔折射率: 117.7408 cm^3
• 极化性: 43.13662 Å^3
• 极化表面积: 71.58 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: 0
• Log P: 3.16
• LOG S: -4.88
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 4