6-methyl-2-(pyridin-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine

• ChemBase编号: 477234
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n12c(nnc1CCCNc1nc(nc(c1)C)c1cnccc1)cccc2
• Canonical SMILES: Cc1cc(NCCCc2nnc3n2cccc3)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N7/c1-14-12-16(23-19(22-14)15-6-4-9-20-13-15)21-10-5-8-18-25-24-17-7-2-3-11-26(17)18/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,21,22,23)
• InChIKey: PHYFPMJLRFLPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(pyridin-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(pyridin-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine
• 别名: 6-methyl-2-pyridin-3-yl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2454158
• LogD (pH = 7.4): 1.7783574
• Log P: 1.7919264
• 摩尔折射率: 114.5639 cm^3
• 极化性: 37.934963 Å^3
• 极化表面积: 80.89 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: 1.8
• LOG S: -3.25
• 极化表面积: 80.89 Å^2
• 可自由旋转的化学键: 6