7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-2-(3-hydroxyazetidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 845823
• 分子式: C21H21FN4O4
• 平均质量: 412.4142432
• 单一同位素质量: 412.15468339
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2c(cc(cc2)OC)F)c1)C(=O)N1CC(C1)O
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)N1CC(C1)O
• InChI: InChI=1S/C21H21FN4O4/c1-30-14-4-5-15(16(22)6-14)18-11-24-10-17(20(28)25-8-13(27)9-25)23-19(24)21(29)26(18)7-12-2-3-12/h4-6,10-13,27H,2-3,7-9H2,1H3
• InChIKey: QEVVXINJZQJAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-2-(3-hydroxyazetidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-2-(3-hydroxyazetidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-2-[(3-hydroxyazetidin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 14.754456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8862244
• LogD (pH = 7.4): 0.8862244
• Log P: 0.8862244
• 摩尔折射率: 106.4651 cm^3
• 极化性: 39.643448 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.44
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5