6-(2-chlorophenyl)-2-(3-ethylpiperazine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 688483
• 分子式: C22H24ClN5O2
• 平均质量: 425.91126
• 单一同位素质量: 425.16185271
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCNC(C1)CC)c1ccccc1Cl
• InChI: InChI=1S/C22H24ClN5O2/c1-3-10-28-19(16-7-5-6-8-17(16)23)14-27-13-18(25-20(27)22(28)30)21(29)26-11-9-24-15(4-2)12-26/h3,5-8,13-15,24H,1,4,9-12H2,2H3
• InChIKey: DGYWYGPDXQRHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-2-(3-ethylpiperazine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-chlorophenyl)-2-(3-ethylpiperazine-1-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(2-chlorophenyl)-2-[(3-ethylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2010843
• LogD (pH = 7.4): 1.9350929
• Log P: 2.66094
• 摩尔折射率: 117.5157 cm^3
• 极化性: 44.29885 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: 1.9
• LOG S: -3.93
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 5