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

• ChemBase编号: 634729
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1nc(on1)CCC)C
• Canonical SMILES: CCCc1onc(n1)CN(c1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C14H17N5OS/c1-4-5-12-17-11(18-20-12)8-19(3)13-10-6-7-21-14(10)16-9(2)15-13/h6-7H,4-5,8H2,1-3H3
• InChIKey: OIOYMRFVZTYCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]thieno[2,3-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): 3.7953415
• LogD (pH = 7.4): 3.894102
• Log P: 3.8955224
• 摩尔折射率: 83.7895 cm^3
• 极化性: 30.82088 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: 2.98
• LOG S: -3.96
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5