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

• ChemBase编号: 620406
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)c1)C(=O)N1CC(C1)O
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CC(C1)O)c1ccc(cc1)OC
• InChI: InChI=1S/C20H20N4O4/c1-3-8-24-17(13-4-6-15(28-2)7-5-13)12-22-11-16(21-18(22)20(24)27)19(26)23-9-14(25)10-23/h3-7,11-12,14,25H,1,8-10H2,2H3
• InChIKey: VNGWQUOGGKGZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyazetidine-1-carbonyl)-6-(4-methoxyphenyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-(3-hydroxyazetidine-1-carbonyl)-6-(4-methoxyphenyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-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): 0.694195
• LogD (pH = 7.4): 0.694195
• Log P: 0.69419503
• 摩尔折射率: 103.4694 cm^3
• 极化性: 38.538517 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: -0.2
• LOG S: -3.11
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5