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

• ChemBase编号: 738180
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H21N5O3/c1-10-6-13(11(2)26-10)15-9-23-8-14(20-16(23)18(25)21(15)3)17(24)22-5-4-12(19)7-22/h6,8-9,12H,4-5,7,19H2,1-3H3
• InChIKey: XPJPLEKUBYFRJG-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-methyl-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-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 2-[(3-aminopyrrolidin-1-yl)carbonyl]-6-(2,5-dimethyl-3-furyl)-7-methylimidazo[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): -3.3618958
• LogD (pH = 7.4): -2.3313873
• Log P: -0.38693744
• 摩尔折射率: 97.1792 cm^3
• 极化性: 35.740837 Å^3
• 极化表面积: 97.6 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: 1
• Log P: -0.51
• LOG S: -2.67
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 2