N-[(2S)-1-hydroxypropan-2-yl]-6-(4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 596063
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)OC)cc(n1)C(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1)OC)C)C
• InChI: InChI=1S/C18H20N4O4/c1-11(10-23)19-17(24)14-8-22-9-15(21(2)18(25)16(22)20-14)12-4-6-13(26-3)7-5-12/h4-9,11,23H,10H2,1-3H3,(H,19,24)/t11-/m0/s1
• InChIKey: STBUMMMCAMMSLI-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxypropan-2-yl]-6-(4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxypropan-2-yl]-6-(4-methoxyphenyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-methylethyl]-6-(4-methoxyphenyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.987588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.267602
• LogD (pH = 7.4): 0.26760194
• Log P: 0.26760203
• 摩尔折射率: 96.1276 cm^3
• 极化性: 35.837337 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.15
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 5