2-{1-[6-(2-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-2-yl]-N-methylformamido}propanamide

• ChemBase编号: 501651
• 分子式: C20H20ClN5O3
• 平均质量: 413.8575
• 单一同位素质量: 413.12546721
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N(C(C(=O)N)C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C(C(=O)N)C)C)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClN5O3/c1-4-9-26-16(13-7-5-6-8-14(13)21)11-25-10-15(23-18(25)20(26)29)19(28)24(3)12(2)17(22)27/h4-8,10-12H,1,9H2,2-3H3,(H2,22,27)
• InChIKey: ZNEKKZWOJNNVAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4975758
• LogD (pH = 7.4): 1.4975758
• Log P: 1.4975758
• 摩尔折射率: 110.2182 cm^3
• 极化性: 41.078117 Å^3
• 极化表面积: 101.53 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: 0.49
• LOG S: -2.63
• 极化表面积: 102.7 Å^2
• 可自由旋转的化学键: 6