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

• ChemBase编号: 516781
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: n1(c(cn2c(nc(c2)C(=O)N[C@H](COC)C)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: COC[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1)C
• InChI: InChI=1S/C21H23ClN4O3/c1-13(12-29-2)23-20(27)17-10-25-11-18(15-5-3-4-6-16(15)22)26(9-14-7-8-14)21(28)19(25)24-17/h3-6,10-11,13-14H,7-9,12H2,1-2H3,(H,23,27)/t13-/m0/s1
• InChIKey: HCBJMBXFLUGUEY-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.020848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4530218
• LogD (pH = 7.4): 2.4530218
• Log P: 2.4530218
• 摩尔折射率: 111.1624 cm^3
• 极化性: 41.89924 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.15
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7