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

• ChemBase编号: 716434
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-9-14(13(2)27-12)16-11-24-10-15(20-17(24)19(26)22(16)4)18(25)23-7-5-21(3)6-8-23/h9-11H,5-8H2,1-4H3
• InChIKey: DLYUHGJOSHLASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(4-methylpiperazine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-7-methyl-2-[(4-methylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89707553
• LogD (pH = 7.4): 0.23318888
• Log P: 0.3089641
• 摩尔折射率: 102.7129 cm^3
• 极化性: 37.57269 Å^3
• 极化表面积: 74.82 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: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.36
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 2