1-[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl]piperidine-3-carbonitrile

• ChemBase编号: 608551
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C20H21N5O3/c1-12-7-15(13(2)28-12)17-11-25-10-16(22-18(25)20(27)23(17)3)19(26)24-6-4-5-14(8-21)9-24/h7,10-11,14H,4-6,9H2,1-3H3
• InChIKey: RPZSAWSKSJWHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carbonyl]piperidine-3-carbonitrile
• 别名: 1-{[6-(2,5-dimethyl-3-furyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazin-2-yl]carbonyl}piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7488115
• LogD (pH = 7.4): 0.7488115
• Log P: 0.7488115
• 摩尔折射率: 103.87 cm^3
• 极化性: 37.755615 Å^3
• 极化表面积: 95.37 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: 0.14
• LOG S: -3.66
• 极化表面积: 96.54 Å^2
• 可自由旋转的化学键: 2