5-(1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 604379
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(onc1Cn1c(c2cnc(nc2)N2CCCC2)ncc1)C1OCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(cn1)c1nccn1Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H21N7O2/c1-2-7-24(6-1)18-20-10-13(11-21-18)16-19-5-8-25(16)12-15-22-17(27-23-15)14-4-3-9-26-14/h5,8,10-11,14H,1-4,6-7,9,12H2
• InChIKey: ZITNIUROTJFYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-(1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazol-2-yl)-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 2-pyrrolidin-1-yl-5-(1-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4713315
• LogD (pH = 7.4): 1.8705084
• Log P: 1.8799909
• 摩尔折射率: 110.5108 cm^3
• 极化性: 37.240097 Å^3
• 极化表面积: 94.99 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: 7
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.48
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5