2-(3-aminopyrrolidine-1-carbonyl)-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 350962
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O2/c1-22-15(11-2-4-12(19)5-3-11)10-24-9-14(21-16(24)18(22)26)17(25)23-7-6-13(20)8-23/h2-5,9-10,13H,6-8,20H2,1H3
• InChIKey: FVTWNKNFDXMIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-aminopyrrolidine-1-carbonyl)-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-(3-aminopyrrolidine-1-carbonyl)-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 2-[(3-aminopyrrolidin-1-yl)carbonyl]-6-(4-fluorophenyl)-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): -2.758562
• LogD (pH = 7.4): -1.7280536
• Log P: 0.21639633
• 摩尔折射率: 94.5828 cm^3
• 极化性: 35.00895 Å^3
• 极化表面积: 84.46 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: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.61
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 2