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

• ChemBase编号: 739082
• 分子式: C12H13N5OS
• 平均质量: 275.32952
• 单一同位素质量: 275.08408106
• SMILES: c1(c2c(nc(n1)C)ccs2)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(c1nc(C)nc2c1scc2)C
• InChI: InChI=1S/C12H13N5OS/c1-7-13-9-4-5-19-11(9)12(14-7)17(3)6-10-16-15-8(2)18-10/h4-5H,6H2,1-3H3
• InChIKey: PCIFKJCGQJCIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]thieno[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): 1.5826946
• LogD (pH = 7.4): 1.6477108
• Log P: 1.6486064
• 摩尔折射率: 74.3628 cm^3
• 极化性: 27.789265 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: 1.54
• LOG S: -2.55
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3