6-(2,5-dimethylfuran-3-yl)-2-(4-fluoropiperidine-1-carbonyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 547949
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H21FN4O3/c1-11-8-14(12(2)27-11)16-10-24-9-15(21-17(24)19(26)22(16)3)18(25)23-6-4-13(20)5-7-23/h8-10,13H,4-7H2,1-3H3
• InChIKey: BBZLZBXENFVMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-(4-fluoropiperidine-1-carbonyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-(4-fluoropiperidine-1-carbonyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-2-[(4-fluoropiperidin-1-yl)carbonyl]-7-methylimidazo[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): 0.67099583
• LogD (pH = 7.4): 0.6709959
• Log P: 0.6709959
• 摩尔折射率: 98.695 cm^3
• 极化性: 35.813362 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.66
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 2