N-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N,7-dimethyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 408231
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)F)CCN(C)C
• InChI: InChI=1S/C19H22FN5O2/c1-22(2)9-10-23(3)18(26)15-11-25-12-16(13-5-7-14(20)8-6-13)24(4)19(27)17(25)21-15/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: DPPXJLCHPJGRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N,7-dimethyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N,7-dimethyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-N,7-dimethyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7708398
• LogD (pH = 7.4): -0.015523461
• Log P: 1.0838228
• 摩尔折射率: 102.0855 cm^3
• 极化性: 37.554928 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.52
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 5