N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 820934
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1cn3c(n1)CNCC3)cccc2
• InChI: InChI=1S/C16H18N4O2/c21-13-7-10-3-1-2-4-11(10)15(13)19-16(22)12-9-20-6-5-17-8-14(20)18-12/h1-4,9,13,15,17,21H,5-8H2,(H,19,22)/t13-,15+/m0/s1
• InChIKey: FXWXPXDZMRNLEP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.055469
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9181698
• LogD (pH = 7.4): 0.13139258
• Log P: 0.19240263
• 摩尔折射率: 81.6735 cm^3
• 极化性: 31.240416 Å^3
• 极化表面积: 79.18 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: 3
• Log P: -0.37
• LOG S: -2.37
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2