N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 438839
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(nn2c1nccc2)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H18N6O2/c1-13-6-3-7-14(2)16(13)28-19-15(8-4-9-21-19)12-23-18(27)17-24-20-22-10-5-11-26(20)25-17/h3-11H,12H2,1-2H3,(H,23,27)
• InChIKey: QZZMYFFEWAPCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.643617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6751676
• LogD (pH = 7.4): 3.67523
• Log P: 3.6752331
• 摩尔折射率: 116.3333 cm^3
• 极化性: 38.776993 Å^3
• 极化表面积: 94.3 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: 1.87
• LOG S: -3.53
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5