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

• ChemBase编号: 668610
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)c1)C(=O)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C
• InChI: InChI=1S/C22H27N5O3/c1-13(2)5-8-27-19(17-9-14(3)30-15(17)4)12-26-11-18(24-20(26)22(27)29)21(28)25-7-6-16(23)10-25/h5,9,11-12,16H,6-8,10,23H2,1-4H3
• InChIKey: IYKWPIKRQROGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-aminopyrrolidine-1-carbonyl)-6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-(3-aminopyrrolidine-1-carbonyl)-6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 2-[(3-aminopyrrolidin-1-yl)carbonyl]-6-(2,5-dimethyl-3-furyl)-7-(3-methylbut-2-en-1-yl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.00065
• LogD (pH = 7.4): -0.9701413
• Log P: 0.97430867
• 摩尔折射率: 116.2974 cm^3
• 极化性: 42.829357 Å^3
• 极化表面积: 97.6 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.42
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 4