1-{4-methyl-2-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)amino]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 753481
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n12c(nnc1CCCNc1nc(c(cn1)C(=O)C)C)cccc2
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C16H18N6O/c1-11-13(12(2)23)10-18-16(19-11)17-8-5-7-15-21-20-14-6-3-4-9-22(14)15/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: MRGNIQDKSGSMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)amino]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{4-methyl-2-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)amino]pyrimidin-5-yl}ethanone
• 别名: 1-{4-methyl-2-[(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)amino]pyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.1048565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.03614998
• LogD (pH = 7.4): 0.0394407
• Log P: 0.03948275
• 摩尔折射率: 91.345 cm^3
• 极化性: 32.31535 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.42
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6