1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(2-methylphenoxy)azetidine

• ChemBase编号: 721830
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H18N4O2/c1-12-6-3-4-7-15(12)24-14-10-21(11-14)17(23)16-13(2)20-18-19-8-5-9-22(16)18/h3-9,14H,10-11H2,1-2H3
• InChIKey: OSAFMBLUVUCZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(2-methylphenoxy)azetidine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(2-methylphenoxy)azetidine
• 别名: 2-methyl-3-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2022966
• LogD (pH = 7.4): 1.2023708
• Log P: 1.2023717
• 摩尔折射率: 91.425 cm^3
• 极化性: 33.855892 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.85
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3