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

• ChemBase编号: 463907
• 分子式: C21H24ClN5O2
• 平均质量: 413.90056
• 单一同位素质量: 413.16185271
• SMILES: n1(c(cn2c(nc(c2)C(=O)NCCN(C)C)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: CN(CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1)C
• InChI: InChI=1S/C21H24ClN5O2/c1-25(2)10-9-23-20(28)17-12-26-13-18(15-5-3-4-6-16(15)22)27(11-14-7-8-14)21(29)19(26)24-17/h3-6,12-14H,7-11H2,1-2H3,(H,23,28)
• InChIKey: DDQYTLJOTMDTRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7856832
• LogD (pH = 7.4): 0.96289957
• Log P: 2.1020668
• 摩尔折射率: 113.7192 cm^3
• 极化性: 42.708035 Å^3
• 极化表面积: 70.47 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: 1.95
• LOG S: -3.88
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 7