N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 464741
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(c2c(nc(n1)C)ccs2)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: Cc1nc(N(Cc2noc(n2)C2CCC2)C)c2c(n1)ccs2
• InChI: InChI=1S/C15H17N5OS/c1-9-16-11-6-7-22-13(11)14(17-9)20(2)8-12-18-15(21-19-12)10-4-3-5-10/h6-7,10H,3-5,8H2,1-2H3
• InChIKey: GLPZFZBGIJSSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-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): 3.9287367
• LogD (pH = 7.4): 3.9940612
• Log P: 3.9949622
• 摩尔折射率: 86.2372 cm^3
• 极化性: 32.573757 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.61
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4