3-methyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 722849
• 分子式: C13H11N7O
• 平均质量: 281.27274
• 单一同位素质量: 281.10250801
• SMILES: n12c(nnc1cccc2)CNc1c2c(onc2C)ncn1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1nnc2n1cccc2
• InChI: InChI=1S/C13H11N7O/c1-8-11-12(15-7-16-13(11)21-19-8)14-6-10-18-17-9-4-2-3-5-20(9)10/h2-5,7H,6H2,1H3,(H,14,15,16)
• InChIKey: ONISDLRJKBDFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.599026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3817944
• LogD (pH = 7.4): -0.37733898
• Log P: -0.37728187
• 摩尔折射率: 79.5776 cm^3
• 极化性: 27.844461 Å^3
• 极化表面积: 94.03 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -3.39
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 3