methyl 5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 739489
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)c1ncccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H20N6O2/c1-27-19(26)17-9-15-13-24(7-4-8-25(15)23-17)12-14-10-21-18(22-11-14)16-5-2-3-6-20-16/h2-3,5-6,9-11H,4,7-8,12-13H2,1H3
• InChIKey: ILUVXGVIEFSFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.42621693
• LogD (pH = 7.4): 1.1180328
• Log P: 1.3696966
• 摩尔折射率: 122.0904 cm^3
• 极化性: 38.68804 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.6
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5