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

• ChemBase编号: 384225
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C19H17N7O2/c1-12-5-6-15(11-21-12)28-18-14(4-3-8-20-18)10-22-17(27)16-24-25-19-23-13(2)7-9-26(16)19/h3-9,11H,10H2,1-2H3,(H,22,27)
• InChIKey: BDBWETYTRCDMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: 7-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: 7-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.092687
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19166751
• LogD (pH = 7.4): -0.056733016
• Log P: -0.054682195
• 摩尔折射率: 104.4942 cm^3
• 极化性: 37.914013 Å^3
• 极化表面积: 107.19 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: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.63
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5