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

• ChemBase编号: 670420
• 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)F)cc(n1)C(=O)N[C@H](CO)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N[C@H](CO)C)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O3/c1-3-8-24-16(13-4-6-14(20)7-5-13)10-23-9-15(22-17(23)19(24)27)18(26)21-12(2)11-25/h3-7,9-10,12,25H,1,8,11H2,2H3,(H,21,26)/t12-/m0/s1
• InChIKey: VSROIJLXMDRKBW-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2992251
• LogD (pH = 7.4): 1.299225
• Log P: 1.2992251
• 摩尔折射率: 99.0435 cm^3
• 极化性: 36.43775 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 6