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

• ChemBase编号: 857157
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N(CC(C)C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(CC(C)C)C)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-5-10-26-18(15-8-6-7-9-16(15)22)13-25-12-17(23-19(25)21(26)28)20(27)24(4)11-14(2)3/h5-9,12-14H,1,10-11H2,2-4H3
• InChIKey: GLPMOOVIAWOHQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.502074
• LogD (pH = 7.4): 3.502074
• Log P: 3.502074
• 摩尔折射率: 111.5617 cm^3
• 极化性: 41.654697 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.55
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6