6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-[(2S)-2-hydroxypropyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 430201
• 分子式: C20H21ClN4O3
• 平均质量: 400.85874
• 单一同位素质量: 400.13021823
• SMILES: n1(c(cn2c(nc(c2)C(=O)NC[C@@H](O)C)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: C[C@@H](CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1)O
• InChI: InChI=1S/C20H21ClN4O3/c1-12(26)8-22-19(27)16-10-24-11-17(14-4-2-3-5-15(14)21)25(9-13-6-7-13)20(28)18(24)23-16/h2-5,10-13,26H,6-9H2,1H3,(H,22,27)/t12-/m0/s1
• InChIKey: QAVXEDPCFSIFOM-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-[(2S)-2-hydroxypropyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-[(2S)-2-hydroxypropyl]-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-[(2S)-2-hydroxypropyl]-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.889888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8098953
• LogD (pH = 7.4): 1.8098952
• Log P: 1.8098953
• 摩尔折射率: 106.4112 cm^3
• 极化性: 39.99707 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.61
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 6