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

• ChemBase编号: 712226
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2ccc(cc2)OC)c1)C(=O)N1CC(C1)O
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)N1CC(C1)O
• InChI: InChI=1S/C21H22N4O4/c1-29-16-6-4-14(5-7-16)18-12-23-11-17(20(27)24-9-15(26)10-24)22-19(23)21(28)25(18)8-13-2-3-13/h4-7,11-13,15,26H,2-3,8-10H2,1H3
• InChIKey: FCVMOLLFPOKFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(3-hydroxyazetidine-1-carbonyl)-6-(4-methoxyphenyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(3-hydroxyazetidine-1-carbonyl)-6-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-(cyclopropylmethyl)-2-[(3-hydroxyazetidin-1-yl)carbonyl]-6-(4-methoxyphenyl)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): 0.74352247
• LogD (pH = 7.4): 0.74352247
• Log P: 0.74352247
• 摩尔折射率: 106.2487 cm^3
• 极化性: 39.901436 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: -0.19
• LOG S: -3.22
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5