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

• ChemBase编号: 465118
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)cc(n1)C(=O)NCCF
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCF)c1ccc(cc1)OC
• InChI: InChI=1S/C19H19FN4O3/c1-3-10-24-16(13-4-6-14(27-2)7-5-13)12-23-11-15(18(25)21-9-8-20)22-17(23)19(24)26/h3-7,11-12H,1,8-10H2,2H3,(H,21,25)
• InChIKey: DKCRSMVIDGDMQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.907044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4733685
• LogD (pH = 7.4): 1.4733685
• Log P: 1.4733686
• 摩尔折射率: 99.1794 cm^3
• 极化性: 36.518684 Å^3
• 极化表面积: 76.46 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: 1.78
• LOG S: -3.42
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7