N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 693263
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: c1(nc2n(n1)cccn2)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H13N7O/c21-12(11-17-13-14-5-3-7-20(13)18-11)16-10-8-15-9-4-1-2-6-19(9)10/h3,5,7-8H,1-2,4,6H2,(H,16,21)
• InChIKey: NYFAMNBMGRIQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.544564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33920234
• LogD (pH = 7.4): 0.9816942
• Log P: 1.0120906
• 摩尔折射率: 87.8411 cm^3
• 极化性: 27.517056 Å^3
• 极化表面积: 90.0 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: 1
• Log P: -0.05
• LOG S: -2.53
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 2