7-(propan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 853687
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12n(c(cc(n1)C(=O)NCCCc1n3c(nn1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H20N8O/c1-12(2)14-10-13(22-18-20-11-21-26(14)18)17(27)19-8-5-7-16-24-23-15-6-3-4-9-25(15)16/h3-4,6,9-12H,5,7-8H2,1-2H3,(H,19,27)
• InChIKey: GCMSXHAEFJSZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.927739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90872014
• LogD (pH = 7.4): 0.9089384
• Log P: 0.90894127
• 摩尔折射率: 114.8419 cm^3
• 极化性: 37.044575 Å^3
• 极化表面积: 102.37 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.67
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 6