2-methoxy-3-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine

• ChemBase编号: 666960
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n12c(nnc1CCN(c1c(nccn1)OC)CC2)Cc1cnccc1
• Canonical SMILES: COc1nccnc1N1CCn2c(CC1)nnc2Cc1cccnc1
• InChI: InChI=1S/C17H19N7O/c1-25-17-16(19-6-7-20-17)23-8-4-14-21-22-15(24(14)10-9-23)11-13-3-2-5-18-12-13/h2-3,5-7,12H,4,8-11H2,1H3
• InChIKey: LIZRMZBYSXDKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine
• IUPAC传统名: 2-methoxy-3-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine
• 别名: 7-(3-methoxy-2-pyrazinyl)-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.26641777
• LogD (pH = 7.4): 0.4222848
• Log P: 0.42480248
• 摩尔折射率: 95.0064 cm^3
• 极化性: 34.693356 Å^3
• 极化表面积: 81.85 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: 0.77
• LOG S: -1.02
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4