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

• ChemBase编号: 520977
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H22N4O4/c1-11-7-14(12(2)27-11)16-9-22-8-15(20-17(22)19(26)21(16)3)18(25)23-6-4-5-13(23)10-24/h7-9,13,24H,4-6,10H2,1-3H3/t13-/m0/s1
• InChIKey: TUGOTYLJVDHNAQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 15.0938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23730701
• LogD (pH = 7.4): 0.23730703
• Log P: 0.23730704
• 摩尔折射率: 100.1663 cm^3
• 极化性: 36.703842 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.93
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 3