N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 749396
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C16H19N7O/c1-2-11(12-10-22-8-5-7-17-16(22)19-12)18-15(24)14-21-20-13-6-3-4-9-23(13)14/h5,7-8,10-11H,2-4,6,9H2,1H3,(H,18,24)
• InChIKey: LKLHQSYGFKDHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.725094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09469926
• LogD (pH = 7.4): 0.09576311
• Log P: 0.09577853
• 摩尔折射率: 91.3549 cm^3
• 极化性: 32.8342 Å^3
• 极化表面积: 90.0 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: 0.36
• LOG S: -1.88
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4