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

• ChemBase编号: 865400
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c12n(cc(n(c2=O)CC2CC2)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)CC1CC1)C
• InChI: InChI=1S/C21H24N4O4/c1-13(12-26)22-20(27)17-10-24-11-18(15-5-7-16(29-2)8-6-15)25(9-14-3-4-14)21(28)19(24)23-17/h5-8,10-11,13-14,26H,3-4,9,12H2,1-2H3,(H,22,27)/t13-/m0/s1
• InChIKey: XILNNNRTUMWGQG-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9871025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0481793
• LogD (pH = 7.4): 1.0481791
• Log P: 1.0481793
• 摩尔折射率: 108.0696 cm^3
• 极化性: 40.61881 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.21
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7