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

• ChemBase编号: 622669
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)N[C@H](COC)C
• Canonical SMILES: COC[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)C
• InChI: InChI=1S/C18H19ClN4O3/c1-11(10-26-3)20-17(24)14-8-23-9-15(12-6-4-5-7-13(12)19)22(2)18(25)16(23)21-14/h4-9,11H,10H2,1-3H3,(H,20,24)/t11-/m0/s1
• InChIKey: GEGOEVQYDBUGHO-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6724445
• LogD (pH = 7.4): 1.6724443
• Log P: 1.6724445
• 摩尔折射率: 99.2204 cm^3
• 极化性: 37.11958 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.35
• LOG S: -3.09
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5