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

• ChemBase编号: 466437
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)C
• InChI: InChI=1S/C18H20ClN5O2/c1-22(2)9-8-20-17(25)14-10-24-11-15(12-6-4-5-7-13(12)19)23(3)18(26)16(24)21-14/h4-7,10-11H,8-9H2,1-3H3,(H,20,25)
• InChIKey: RBZYESWENFDFLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5662605
• LogD (pH = 7.4): 0.18232228
• Log P: 1.3214895
• 摩尔折射率: 101.7772 cm^3
• 极化性: 37.9229 Å^3
• 极化表面积: 70.47 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: 1.06
• LOG S: -2.83
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 5