N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 724814
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c12c(sc(c2C)C)ncnc1N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C14H17N5OS/c1-5-11-17-10(18-20-11)6-19(4)13-12-8(2)9(3)21-14(12)16-7-15-13/h7H,5-6H2,1-4H3
• InChIKey: QERVKCVNGOASAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0418286
• LogD (pH = 7.4): 4.0482144
• Log P: 4.0482965
• 摩尔折射率: 84.6616 cm^3
• 极化性: 30.73599 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.89
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4