5-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 789173
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(N2C(c3nc(no3)C(C)C)CCC2)c2c(nc(n1)C)scc2
• Canonical SMILES: Cc1nc(N2CCCC2c2onc(n2)C(C)C)c2c(n1)scc2
• InChI: InChI=1S/C16H19N5OS/c1-9(2)13-19-15(22-20-13)12-5-4-7-21(12)14-11-6-8-23-16(11)18-10(3)17-14/h6,8-9,12H,4-5,7H2,1-3H3
• InChIKey: NXLFPOKLGIGKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 4-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4730945
• LogD (pH = 7.4): 4.5604906
• Log P: 4.56173
• 摩尔折射率: 91.0493 cm^3
• 极化性: 33.76967 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.57
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3