N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 546434
• 分子式: C12H14N6OS
• 平均质量: 290.34416
• 单一同位素质量: 290.0949801
• SMILES: c12c(c(nc(n1)C)NCc1nnc(s1)CC)c(no2)C
• Canonical SMILES: CCc1nnc(s1)CNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C12H14N6OS/c1-4-8-16-17-9(20-8)5-13-11-10-6(2)18-19-12(10)15-7(3)14-11/h4-5H2,1-3H3,(H,13,14,15)
• InChIKey: KJGBQALZZKYBPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988031
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1288878
• LogD (pH = 7.4): 1.1290392
• Log P: 1.1290411
• 摩尔折射率: 78.5062 cm^3
• 极化性: 28.090826 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.21
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4