6-(2-chlorophenyl)-N-(4-hydroxybutan-2-yl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 499603
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N(C(CCO)C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C(CCO)C)C)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O3/c1-4-10-26-18(15-7-5-6-8-16(15)22)13-25-12-17(23-19(25)21(26)29)20(28)24(3)14(2)9-11-27/h4-8,12-14,27H,1,9-11H2,2-3H3
• InChIKey: OVOQRRMACXHRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(4-hydroxybutan-2-yl)-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-(4-hydroxybutan-2-yl)-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-(3-hydroxy-1-methylpropyl)-N-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.923802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0442035
• LogD (pH = 7.4): 2.0442035
• Log P: 2.0442035
• 摩尔折射率: 113.394 cm^3
• 极化性: 42.299877 Å^3
• 极化表面积: 78.67 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: 1.39
• LOG S: -3.41
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 7