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

• ChemBase编号: 687598
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(Cl)cccc2)c1)C(=O)N(CC(O)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)C)O
• InChI: InChI=1S/C18H19ClN4O3/c1-11(24)8-21(2)17(25)14-9-23-10-15(12-6-4-5-7-13(12)19)22(3)18(26)16(23)20-14/h4-7,9-11,24H,8H2,1-3H3
• InChIKey: LOWWEVUCJFNDSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2529941
• LogD (pH = 7.4): 1.2529941
• Log P: 1.2529941
• 摩尔折射率: 99.3659 cm^3
• 极化性: 37.04989 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.48
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 4