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

• ChemBase编号: 756025
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)cc(n1)C(=O)NCC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC)c1ccc(cc1)OC
• InChI: InChI=1S/C19H20N4O3/c1-4-10-23-16(13-6-8-14(26-3)9-7-13)12-22-11-15(18(24)20-5-2)21-17(22)19(23)25/h4,6-9,11-12H,1,5,10H2,2-3H3,(H,20,24)
• InChIKey: CUJZAZPLFVMSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(4-methoxyphenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-ethyl-6-(4-methoxyphenyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N-ethyl-6-(4-methoxyphenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.946753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6291867
• LogD (pH = 7.4): 1.6291866
• Log P: 1.6291867
• 摩尔折射率: 99.3278 cm^3
• 极化性: 36.775448 Å^3
• 极化表面积: 76.46 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: 1.98
• LOG S: -3.46
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6