N,2-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 609032
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(c2c(nc(n1)C)ccs2)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: Cc1nc(N(CCc2noc(n2)C(C)C)C)c2c(n1)ccs2
• InChI: InChI=1S/C15H19N5OS/c1-9(2)15-18-12(19-21-15)5-7-20(4)14-13-11(6-8-22-13)16-10(3)17-14/h6,8-9H,5,7H2,1-4H3
• InChIKey: HVBJKLMNKWJHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.16012
• LogD (pH = 7.4): 4.2348948
• Log P: 4.2359376
• 摩尔折射率: 88.1378 cm^3
• 极化性: 33.21894 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 2.72
• LOG S: -4.98
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5