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

• ChemBase编号: 842377
• 分子式: C13H17N7O
• 平均质量: 287.32038
• 单一同位素质量: 287.1494582
• SMILES: c12c(c(nc(n1)C)NCCc1n(cnn1)CC)c(no2)C
• Canonical SMILES: CCn1cnnc1CCNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C13H17N7O/c1-4-20-7-15-18-10(20)5-6-14-12-11-8(2)19-21-13(11)17-9(3)16-12/h7H,4-6H2,1-3H3,(H,14,16,17)
• InChIKey: RNODLLSVOQOBSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.599611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2508088
• LogD (pH = 7.4): 0.25173995
• Log P: 0.2517518
• 摩尔折射率: 81.6231 cm^3
• 极化性: 28.840178 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.9
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5