N,2,5-trimethyl-N-[(5-methylthiophen-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 415476
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c12c(nc(nc1N(Cc1sc(cc1)C)C)C)oc(n2)C
• Canonical SMILES: Cc1ccc(s1)CN(c1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C14H16N4OS/c1-8-5-6-11(20-8)7-18(4)13-12-14(16-9(2)15-13)19-10(3)17-12/h5-6H,7H2,1-4H3
• InChIKey: ZAYBPPHWTQDQGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-[(5-methylthiophen-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N,2,5-trimethyl-N-[(5-methylthiophen-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N,2,5-trimethyl-N-[(5-methyl-2-thienyl)methyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.738294
• LogD (pH = 7.4): 3.738299
• Log P: 3.738299
• 摩尔折射率: 79.706 cm^3
• 极化性: 29.755363 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -4.48
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3