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

• ChemBase编号: 663190
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)c1)C(=O)N1C(CCC1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCC1C)c1cc(oc1C)C
• InChI: InChI=1S/C21H24N4O3/c1-5-8-25-18(16-10-14(3)28-15(16)4)12-23-11-17(22-19(23)21(25)27)20(26)24-9-6-7-13(24)2/h5,10-13H,1,6-9H2,2-4H3
• InChIKey: CJKAWHGUSTTYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-(2-methylpyrrolidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-(2-methylpyrrolidine-1-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-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): 2.0154667
• LogD (pH = 7.4): 2.015467
• Log P: 2.015467
• 摩尔折射率: 107.7853 cm^3
• 极化性: 39.464508 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: 2.09
• LOG S: -3.76
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 4