6-methoxy-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine

• ChemBase编号: 337286
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n12c(nnc1CCCNc1ncnc(c1)OC)cccc2
• Canonical SMILES: COc1ncnc(c1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C14H16N6O/c1-21-14-9-11(16-10-17-14)15-7-4-6-13-19-18-12-5-2-3-8-20(12)13/h2-3,5,8-10H,4,6-7H2,1H3,(H,15,16,17)
• InChIKey: DHBZVJYMIVIPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine
• 别名: 6-methoxy-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.935667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6068773
• LogD (pH = 7.4): 0.70157206
• Log P: 0.7029228
• 摩尔折射率: 83.4949 cm^3
• 极化性: 29.332947 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.57
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6