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

• ChemBase编号: 776916
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)F)cc(n1)C(=O)NCC1CC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC1CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c1-2-9-25-17(14-5-7-15(21)8-6-14)12-24-11-16(23-18(24)20(25)27)19(26)22-10-13-3-4-13/h2,5-8,11-13H,1,3-4,9-10H2,(H,22,26)
• InChIKey: UQQQVXCKQCSEJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9391365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3533292
• LogD (pH = 7.4): 2.3533292
• Log P: 2.3533294
• 摩尔折射率: 100.2744 cm^3
• 极化性: 36.89445 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6