2-[5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 623848
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12n(nc(n1)Cc1n(nc(n1)C(C)C)c1ncccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)Cc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C18H20N8/c1-11(2)17-22-16(26(24-17)15-7-5-6-8-19-15)10-14-21-18-20-12(3)9-13(4)25(18)23-14/h5-9,11H,10H2,1-4H3
• InChIKey: JYKUHHHGXKPDHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-3-isopropyl-1,2,4-triazol-1-yl]pyridine
• 别名: 2-[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9064543
• LogD (pH = 7.4): 3.90651
• Log P: 3.9065108
• 摩尔折射率: 111.6878 cm^3
• 极化性: 36.485783 Å^3
• 极化表面积: 86.68 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.53
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 4