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

• ChemBase编号: 790557
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(n(c(=O)c2n(c1)cc(n2)C(=O)N1CCCC1)CC1CC1)c1c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-9-16(14(2)28-13)18-12-24-11-17(20(26)23-7-3-4-8-23)22-19(24)21(27)25(18)10-15-5-6-15/h9,11-12,15H,3-8,10H2,1-2H3
• InChIKey: PJPHTXNYQDNLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-2-(pyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 7-(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-(cyclopropylmethyl)-6-(2,5-dimethyl-3-furyl)-2-(pyrrolidin-1-ylcarbonyl)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): 1.6482192
• LogD (pH = 7.4): 1.6482192
• Log P: 1.6482192
• 摩尔折射率: 106.1458 cm^3
• 极化性: 38.992153 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: 1.6
• LOG S: -3.34
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 4