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

• ChemBase编号: 593979
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(Cl)cccc2)c1)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC=C(C)C
• InChI: InChI=1S/C21H21ClN4O3/c1-13(2)7-8-26-18(15-5-3-4-6-16(15)22)12-24-11-17(23-19(24)21(26)29)20(28)25-9-14(27)10-25/h3-7,11-12,14,27H,8-10H2,1-2H3
• InChIKey: BFYYCNHAEYQHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.754456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0859072
• LogD (pH = 7.4): 2.0859072
• Log P: 2.0859072
• 摩尔折射率: 111.7665 cm^3
• 极化性: 41.58205 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.33
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 4