6-(2-chlorophenyl)-N-(2-hydroxyethyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 773992
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N(CCO)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(CCO)C)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4O3/c1-3-8-24-16(13-6-4-5-7-14(13)20)12-23-11-15(21-17(23)19(24)27)18(26)22(2)9-10-25/h3-7,11-12,25H,1,8-10H2,2H3
• InChIKey: XDFYCQFOXVEPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(2-hydroxyethyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-(2-hydroxyethyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2-chlorophenyl)-N-(2-hydroxyethyl)-N-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5676688
• LogD (pH = 7.4): 1.5676688
• Log P: 1.5676688
• 摩尔折射率: 104.1098 cm^3
• 极化性: 38.633434 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.72
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 6