N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 825199
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc3n(c1)cc(cc3)C)C(C)C)ncn2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H19N7O/c1-11(2)15-6-14(23-18-20-10-21-25(15)18)17(26)19-7-13-9-24-8-12(3)4-5-16(24)22-13/h4-6,8-11H,7H2,1-3H3,(H,19,26)
• InChIKey: BZSWPAJBHKATPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.741043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1274612
• LogD (pH = 7.4): 1.8381933
• Log P: 1.8654459
• 摩尔折射率: 110.3633 cm^3
• 极化性: 35.984394 Å^3
• 极化表面积: 89.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 89.48 Å^2
• 可自由旋转的化学键: 4