2-methoxy-5-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrimidine

• ChemBase编号: 728388
• 分子式: C12H11N5O
• 平均质量: 241.24864
• 单一同位素质量: 241.09636
• SMILES: n12c(nnc1cccc2C)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nnc2n1c(C)ccc2
• InChI: InChI=1S/C12H11N5O/c1-8-4-3-5-10-15-16-11(17(8)10)9-6-13-12(18-2)14-7-9/h3-7H,1-2H3
• InChIKey: CCERGSXASUEGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrimidine
• 别名: 3-(2-methoxy-5-pyrimidinyl)-5-methyl[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6209206
• LogD (pH = 7.4): 0.6210323
• Log P: 0.6210337
• 摩尔折射率: 79.4774 cm^3
• 极化性: 25.185665 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.91
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2