2-methyl-6-{[5-(pyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 441070
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)Cc1nn2c(c1)CN(c1nccnc1)CCC2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)Cc1cc2n(n1)CCCN(C2)c1nccnc1
• InChI: InChI=1S/C19H22N8O/c1-13-22-17-12-25(11-16(17)19(28)23-13)9-14-7-15-10-26(5-2-6-27(15)24-14)18-8-20-3-4-21-18/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,22,23,28)
• InChIKey: YRJMUNZWQXLIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[5-(pyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-6-{[5-(pyrazin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-6-{[5-(2-pyrazinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.189604
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.091013
• LogD (pH = 7.4): -0.9857682
• Log P: -0.97794765
• 摩尔折射率: 117.1184 cm^3
• 极化性: 39.15365 Å^3
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.98
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3